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Transcript of Ab initio Simulation for Materials Design - Introduction of New Methods and Application to Molecular...
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Ab initio Simulation for Materials Design- Introduction of New Methods and Application to Molecular Electronic Devices -
Yoshiyuki Kawazoe([email protected])Institute for Materials Research, Tohoku University
Workshop on ab initio Direct DynamicsMaui High Performance Computing CenterDecember 18-20, 2002
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Expected Market Scale for PCJapan Economy News PaperYear10 Billion $final products = Linear increment
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Expected Market Scale for Quantum DevicesJapan Economy News PaperYearBillion $End of silicon tech.Molecular device?
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Progress of semiconductor devicesAtomic &MoleculardevicesPhysical and chemical limitationsscale downMinimum dimensionnm 104Year1970200019901980201031021010 1atom upReal Devices in Nanotechnology 50nm=nanotech? No quantum effect
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National Nanotechnology InitiativeIn USA, on January 21, 2000.NNI (National Nanotechnology Initiative)White House Press Released it.Shaping the World Atom by Atom.Leading to the Next Industrial Revolution.Links to the NNI participating departments and agencies: NIST, NIH, Defense, Space
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Molecules, Clusters, PolymersAssemble orSelf-assembleNanoscale ICHigh density recording mediaEtc.Special functions(Electric,Magnetic)Present day high technology is limited 0.1mDemands from society
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ContentsWhy ab initio simulation useful?TOMBO=All-electron ab initio programMolecular ElectronicsMore Advance ab initio methods in TOMBOSupercomputer
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Why ab initio simulation?
= Prediction possible
Problem:No parameters but with a lot of approximations
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Why we can predict materials?Simply because we know every necessary things!The basic equation of quantum mechanics = Shroedinger equation or Dirac equationInteraction = Coulomb forceFor macroscopic systems + gravityWhat we should do is to solve the Shroedinger equation for a specific many body system composed of nucleus and electrons interacting via Coulomb force.Thats all!!!
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2. TOMBO
= TOhoku All-electron Mixed-Basis Orbitals ab initio program
M. Sluiter, K. Ohno, Y. Maruyama, S. Ishii, and Y. Kawazoe
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TOMBO:Importance of all-electron and full-potential formulationPresent standard first principles methodLDA+GGA with pseudopotential or local orbitalsThe best treatment from our group: original formulation LDA(LSDA)+GGAall-electron full-potential by mixed-basis (PW+AO)Complete relaxation and MD for lattice and electrons (SD, CG)advantages: absolute energy, core-electron related properties,2nd row elementsGW approximationTime dependent Schrdinger equation solverAvailable for distribution upon request (next year commercialized)
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Specifically Applicable Objects of TOMBOSystem with First-raw elementsChemical molecules, clusters
Core Electron Related PropertiesXPS, Defects
Scattering StatesPlane waves important, TD-LDA, chemical reactions
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Example: Oxidation of Si SurfaceSi/SiO2interface structureXPS experiment by Seiko Com.
Absolute energy level estimation of core electronsAll-electron TOMBO calculation is necessary
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TOMBO
Gra_Nk2sWIDE
44726.1
43774
44096.45
45219.85
44593.6
44241.15
44835.15
44715.35
44716.85
45028.05
44912.75
46031.75
45888.5
45841.45
46435.4
46315.25
46322.5
46432.3
45514.45
46499.5
47015.2
46858
47804.4
47388.95
47437.1
47918.4
48253.45
48422
48607.4
48856
49110.4
49052.95
49170.5
50175.5
49693.3
48989.8
49325.75
49849.45
50349
51208
51116
50567
51412.5
51855.5
51636
51282
52150
53092.5
52511.5
53256.5
53868.5
53900
54156
55066
55023.5
55350
55209.5
56072
55997
57106
56858.5
57170.5
57691.5
58887
58779.5
59640.5
59317.5
60758.5
61709
60768.5
61788
62562
62739
64118
64124
65604.5
67034
67556.5
68082.5
69734.5
70693.5
71130
72687
76149
77770.5
78070.5
76173.5
75014
74157.5
73521
72983.5
75165
76187
78469
81706.5
84413
87395
92415.5
95158.5
98305
101730
101998
98024
92283
87340
85796.5
85985.5
84664.5
81505
79100
78206
80094.5
84501
86793
87649.5
89325.5
97203
110583.5
124310
135306.5
147597
163154
166861.5
150787
130443.5
112310
98367
87697
77311.5
69337.5
63186.5
57939.5
52501
46051.1
41186.05
37832.25
36328.35
36502.45
36179.9
35698
35628.4
35759.8
34966.9
35293.3
35693.6
35212.75
35018.25
34551.25
34892.2
34684.25
35286.6
34958.55
34765.6
35043.15
34540.1
34426.8
34709.85
34371.5
34591.05
35090.5
34926.7
35480
35456.25
35414.5
35721
35766.85
34750.15
35116.8
35296.45
34784.65
35278.45
35652.2
35088.6
34831.25
36114.65
35814.05
35413.45
35422.45
35406.9
35389.8
35611.35
35451.6
35993.3
36002.15
36006.8
36173.15
36129.35
35742.3
36542.35
36060.1
36237.7
35694.55
35572.6
35608.15
36556.5
36383.95
37069.55
35924.15
35882.7
36060.5
35688.9
35988.45
36534.2
36254.85
36082.45
35946.9
35939.45
36425.65
36402.6
37079.75
36287.4
36760.4
36983.55
37263.65
36912.8
36702.7
36925.45
37696.55
36782.25
37103.45
36930.85
37685.65
37192.1
36430
36361.95
36799
36273.65
36614.95
37256.3
37322.45
37681.1
37782.05
37469.95
37921.3
37974.6
37867.55
38261.05
38369.3
38374.55
37602.5
37524
37514.55
37434.35
37676.15
37606.1
37757.35
37959.65
38417.55
38198.55
38064.45
38210.45
38345.3
38532.8
37736.85
38276.15
39102.55
38723.6
38337.6
38131.85
38571.25
38374.5
38240.05
38114.85
39081.4
38399.45
39201.7
38582.3
39209.4
38916.8
39362.15
38832.55
38856.25
38535.1
38837.95
39178.4
39045.4
39287.5
39285.15
38671.75
38960.6
39666.9
39439.25
39628.9
39501.25
40367.5
39737.9
39889.85
39672.1
39489.2
40302.9
39486.3
40018.6
39779.1
40017.2
40014.15
40619.8
39770.5
39658.95
40028.75
39917.15
40293.95
39868.35
40309.5
41226.85
40687.25
40340.85
40217.05
40082.6
40941.65
41211.2
40689.2
40642.2
41434.85
40615.75
40927.35
40877
40643.75
41180.15
41356.25
41320.35
41243.25
40912.95
40844.65
41676
41009.95
41308.05
41490.25
41440.75
42205
42044.9
41848.4
42186.2
42077.7
42022.8
41780.65
41713.45
41819.95
41933.25
42799.5
42115.75
42689.3
42441.45
42393.95
42945.7
42820.1
42892.9
43315.8
42229.2
42492.95
42205.9
42367.5
42725.15
42505.2
43420.85
42849.65
43204.7
43213.8
43225.2
44245.55
43609.95
42977.85
43373.25
43599.95
43862.35
44710
43202.8
43504.9
44068
44419.9
44452.5
43830.1
44213.1
44230.3
43987.55
44029.8
44081.9
44233.5
44682.6
44298.9
44820.95
45124.25
45121.95
44886.95
44235.15
44955.25
45478.1
45197.65
45537.8
44519.3
45313.8
44838.9
45673.55
45879.35
45837.1
45731.45
45129.7
45471
46840.9
45981.35
45876.7
45718.4
45988.4
45877.75
46783.05
46555.05
46139.5
46495.8
46886
46615.85
47065.7
47112.7
46593.35
46890.35
48393.7
48007.4
47550.05
47473
47646.25
47535.95
47739.1
48052.1
47456.85
48300.95
48003.3
47854
48676.2
48498.45
48435.9
48401.3
48551.7
48922.6
48340.3
49223.9
49536.25
48985.25
49680.35
50050.5
49324.2
49241.75
49818.25
49826.4
50133.5
50284.5
51286
50650
51154
50781
51016
50503.5
51507.5
52059.5
51479
51343.5
51541.5
51728
51506
52046
52617.5
51964.5
52539.5
52486.5
53644
53184.5
53040.5
53121
54042.5
53051.5
53651.5
53622.5
54731
54823
54397
54624
55052.5
55116
55541
55816.5
54970.5
56020.5
56271
55753
56889.5
57268.5
56650.5
56944
57969
58687.5
58177.5
57538.5
58540.5
59226
59008
59266
59965.5
59810.5
60439.5
59794
60639
61339.5
61067
61603.5
61792.5
61721
63111.5
63451
63338.5
64038.5
63876
64671.5
64611.5
65327
65992
66321
66992
68103
68446
68828.5
69181.5
68662
68550.5
69465.5
69098
69441.5
69048
69383.5
68999
69715.5
70777.5
71954
71749
71423
72188.5
72640
71051
70916.5
71618.5
72618
75270
78627.5
82875.5
84999
86547
88201.5
88517
89910
92362.5
94136.5
91086.5
85490.5
79622.5
75588.5
73028
71629
70676
68848.5
66720.5
64572.5
63029
59919
55836
54301
53113
52409
51679.5
52742
58468.5
106879
311413
579230
522640
231074
81538.5
56472
51747
49738
49087.5
48094.35
47502.25
47875.2
47331.75
48125.9
48128.65
47715.25
47917.3
47417.25
47930.55
47819.6
47356.7
47736.3
47942.55
48011
48385.2
47980.6
48047.1
47492.5
47759.9
48276.35
48895.05
48139.9
47927.45
48787.8
48247.7
47878.05
48563.55
47789.85
48853.15
48669.9
48586.55
48319.6
48608.75
48557.5
48878.7
48499.25
48998.45
49267.6
49365.1
48995.95
49682.3
48928.5
49843.75
48873.6
49098.35
48890.1
49325.3
49151.95
49183.95
49284.25
50083.5
49726.1
49332.6
50107.5
50725.5
50091.5
49521.55
50104
49854.35
50295.5
49245.6
49959.4
50293
49696.9
49448.9
49310.6
50616.5
50967
49908.85
50605.5
50671.5
49983.9
50666.5
51458.5
51118
50512.5
51006.5
50827.5
51880
51336
51644.5
51206.5
51305
50725.5
51405
51294.5
51510.5
51443
51726.5
51529
51688
51635.5
51621
52322
52385
51912.5
52198.5
52095
51028.5
52167
52008
51734
52412.5
52527
52078.5
52027.5
52839
52303.5
51874
52636.5
52634
52889.5
53379.5
52966.5
52490.5
52293
52975
52840
52895
52993
52659.5
53422
53563
53205
53287.5
52985.5
52650
53658
54100.5
53058
52415.5
53489.5
54236.5
54055.5
53525.5
53555
54438.5
54610
54732.5
54615.5
54533
54272.5
53858
54810.5
54691
54818
55506
54624
54464.5
55072
54765.5
54889.5
54879
54955
55376.5
55363.5
55907.5
54927
55444.5
55723.5
55057
55041
55776.5
55279.5
55403
54985
55684.5
55692.5
56444
56309
56203
56692.5
57174
56679
55834.5
56624.5
57048.5
56712
56443.5
56697
56808.5
56265.5
56272.5
56753.5
57552.5
56805
56615.5
56867
57463.5
58015
56947.5
57806.5
57675
57588.5
57713.5
58052
57681
57591.5
57948.5
57078.5
57583
57794.5
57515.5
58827.5
58687.5
59048
59453.5
58604.5
58433.5
58705.5
59236
59589.5
58382
58105.5
58199.5
59226.5
59398
59665.5
59021.5
59888
59908
60363.5
60623
59788
60038
60591.5
60617.5
60479.5
59972
60376
59934.5
61543
60874.5
60750.5
61034.5
61753
61965
62291
65066.5
68110.5
66458
62813
61303
61652
62739
62311
62259
61916
62219
62002.5
62029
62118
63390.5
62661.5
63104.5
62259
62414.5
63670
63924.5
64136
64094.5
64047.5
64270.5
64551.5
64932
64283.5
64245
65163
65520
66009
65255.5
65541.5
66377.5
66881.5
65795.5
66701
66449
66549
67585.5
67117.5
66669.5
68347
67432
68412.5
68851
69034.5
69612.5
70450
70655
69730.5
69648
70220.5
71178.5
70498.5
71344
70338.5
70678
70869
72843.5
72693
73781
74126
74842.5
73796
74729.5
74295.5
74161.5
75938.5
74660
74318
74020
74382
74513.5
74990
75187
76565
76275.5
78314
79063
78846
80346
79945.5
80101.5
79790
79347
78585
78267.5
77340.5
77301.5
77759
77829.5
78981.5
79890
81586
83482
84756.5
87015
88403
89495.5
88514
87019
84595.5
82022
79760
77641
77493.5
77191.5
77553.5
78438.5
80078.5
81353
83909.5
88037.5
93089
102010.5
106873
106100.5
98269
87314
78083
69972
64407
60998
59367.5
58801
59844
62881
70370.5
93066
121431.5
131208
129935
171153
200677.5
144466
78280.5
55267.5
48760.55
44995.4
43284.45
42226.2
42752.4
43260
43274.35
43602.25
45142.75
46155.9
47935.95
49638.25
50044
49346.25
47557.15
45087.8
42490.05
39756.25
38711.4
36531.85
37019.55
37525.5
37802.8
38301.95
39211.85
40641.55
43371.15
48139.6
55445
62342
64070
56480.5
45183.05
34516.55
27582.55
23418.05
20347.2
18649.75
17371.5
16735.4
15735.5
19177.8
43315.45
84420.5
86213
58236
99976.5
163186
111305
28532.85
6362.95
4610.8
3962.3
3928.45
3773.8
3421.15
3765.25
3494.4
3839.75
3588
3499.4
3576.7
3677.65
3836.95
3804.7
3760
3886.7
3956.85
4044.85
4036.25
4066.85
4327.9
3922.55
3995.8
3990
4297.05
4301.8
4237.15
4095.1
4280.9
4358.25
4267.55
4236.45
4402.65
4430.05
4441
4428.75
4552.4
4712
4854.75
4810.9
5132.45
4788.8
4683.15
4920.35
4904.45
4986.15
5200.35
5205.7
5245
5205.25
5167.9
5296.1
5201.05
5483.15
5321.5
5119
5275.55
5054.7
4954.15
4833.05
4702.8
4782.15
5092.75
5105.9
5592
6012.6
6854
7975.2
10661.45
14294.2
18365.15
18106.3
13659.7
8182.75
5485.05
4368.15
3844.05
3442.3
2783.3
2608.9
3516.3
5359
5852.4
6236.5
6692.75
7000.75
6850.55
7340.45
8048.9
7060.8
5450.3
4396.2
3986.05
3465.3
2553.9
958.2
Wide Scan
EscaLab 220-IXL
File: Nk2s
Toray ResearchCenter inc.
Wide Scan
Binding Energy (eV)
cps
Si Ref SiO2tyukan
Gra_Nk2sSi2p10around100
454.5
455.314
454.636
452.468
448.81
440.838
433.432
428.794
426.988
431.13
433.708
432.994
427.82
422.002
416.018
411.988
406.764
408.11
411.496
415.612
417.134
419.398
417.696
415.224
408.652
403.248
398.322
397.674
398.396
397.242
395.484
392.104
388.34
382.02
375.072
375.092
376.996
376.462
377.452
377.11
378.612
376.008
374.732
376.976
376.432
372.162
369.368
367.29
364.782
364.814
369.764
374.386
374.262
372.192
370.244
368.94
366.656
366.802
367.398
367.862
366.034
367.004
368.556
370.526
372.14
371.102
367.07
363.944
362.73
365.338
365.404
364.676
364.62
362.452
359.43
358.014
357.03
361.168
359.994
359.58
359.542
360.794
363.914
363.474
361.11
362.212
359.802
356.144
352.978
350.866
350.432
346.548
343.796
343.27
343.828
343.986
345.372
344.49
341.514
339.322
335.974
333.244
331.162
329.352
327.008
325.016
324.968
323.91
319.278
315.602
313.718
311.504
309.588
311.922
315.228
316.452
316.154
317.088
317.764
318.846
321.038
327.138
331.916
340.518
349.648
361.712
377.12
394.174
414.192
438.634
461.836
488.26
520.152
559.648
612.514
674.886
738.768
808.424
881.548
959.29
1043.466
1129.73
1226.986
1338.07
1446.664
1559.076
1678.136
1807.242
1942.184
2070.46
2196.46
2320.16
2425.64
2514.26
2599.06
2680.92
2755.44
2812.64
2856.52
2882.96
2885.88
2872.56
2842.76
2803.56
2747.98
2672.92
2586.02
2486.32
2372.86
2246.34
2110.44
1973.592
1830.786
1685.764
1540.644
1400.69
1267.204
1140.588
1027.26
925.428
836.244
758.896
688.476
627.172
576.402
537.894
507.194
484.646
466.898
455.276
443.626
428.494
416.38
407.234
398.544
387.51
379.316
372.546
363.544
355.418
351.746
348.828
347.796
348.9
353.592
357.452
362.894
369.716
374.968
373.144
369.246
365.654
358.822
357.514
365.32
379.8
405.332
444.194
509.838
609.12
755.608
976.444
1297.35
1737.406
2308.74
2998.44
3740.08
4431.4
4957.16
5222.36
5187.28
4911.14
4513.08
4166.36
4037.22
4245.2
4862.36
5847.3
7033.5
8237.12
9171.76
9620.02
9424.02
8610.68
7350.34
5864.4
4377.1
3099.6
2104.06
1403.098
925.534
632.362
456.124
347.35
278.382
233.912
204.758
183.4388
169.3614
158.6174
150.4282
143.9624
139.65
136.5952
133.5812
131.0806
128.4656
125.7986
123.8026
122.3624
121.7266
121.181
120.1722
120.858
120.0562
119.6874
118.7406
118.2794
117.5144
117.3866
118.5018
119.9116
119.1508
117.7104
115.5664
113.0434
112.3112
112.8446
114.2664
115.4762
115.7298
115.9884
115.363
115.6632
115.175
115.018
115.087
114.5756
113.2604
113.1106
112.639
112.8014
112.5436
113.2216
113.3476
112.7104
111.785
111.0566
110.9394
109.852
110.3508
110.4654
109.7456
109.0634
109.0712
109.2504
110.0796
109.7704
110.5554
110.8496
110.1068
109.8276
110.2106
110.2214
109.0604
107.9308
108.291
106.5124
105.3592
105.844
108.0796
108.696
107.9698
107.4326
106.918
105.5982
105.579
105.2834
107.0448
109.0154
109.0302
108.7972
109.0176
108.799
107.8546
106.7764
106.9696
108.3796
108.1566
108.5698
108.5044
106.8246
106.0292
106.9934
108.8402
110.0724
110.5416
111.2998
110.2608
107.9786
107.189
106.894
108.2654
109.435
109.9634
110.067
108.522
105.5494
104.2084
102.1678
102.413
103.8782
105.2686
107.2014
108.244
107.7288
108.3604
108.2032
108.526
108.3394
106.6788
106.1166
105.6128
104.9004
105.4732
106.165
105.8036
106.9636
107.6904
108.3264
109.0988
109.0738
107.7126
106.8292
106.3988
108.0892
108.0892
107.7832
107.2052
106.3554
105.2338
EscaLab 220-IXL
File: Nk2s
Toray ResearchCenter inc.
Si2p10
Binding Energy (eV)
cps
Si 2p
Gra_Nk2sSi2p10
454.5
455.314
454.636
452.468
448.81
440.838
433.432
428.794
426.988
431.13
433.708
432.994
427.82
422.002
416.018
411.988
406.764
408.11
411.496
415.612
417.134
419.398
417.696
415.224
408.652
403.248
398.322
397.674
398.396
397.242
395.484
392.104
388.34
382.02
375.072
375.092
376.996
376.462
377.452
377.11
378.612
376.008
374.732
376.976
376.432
372.162
369.368
367.29
364.782
364.814
369.764
374.386
374.262
372.192
370.244
368.94
366.656
366.802
367.398
367.862
366.034
367.004
368.556
370.526
372.14
371.102
367.07
363.944
362.73
365.338
365.404
364.676
364.62
362.452
359.43
358.014
357.03
361.168
359.994
359.58
359.542
360.794
363.914
363.474
361.11
362.212
359.802
356.144
352.978
350.866
350.432
346.548
343.796
343.27
343.828
343.986
345.372
344.49
341.514
339.322
335.974
333.244
331.162
329.352
327.008
325.016
324.968
323.91
319.278
315.602
313.718
311.504
309.588
311.922
315.228
316.452
316.154
317.088
317.764
318.846
321.038
327.138
331.916
340.518
349.648
361.712
377.12
394.174
414.192
438.634
461.836
488.26
520.152
559.648
612.514
674.886
738.768
808.424
881.548
959.29
1043.466
1129.73
1226.986
1338.07
1446.664
1559.076
1678.136
1807.242
1942.184
2070.46
2196.46
2320.16
2425.64
2514.26
2599.06
2680.92
2755.44
2812.64
2856.52
2882.96
2885.88
2872.56
2842.76
2803.56
2747.98
2672.92
2586.02
2486.32
2372.86
2246.34
2110.44
1973.592
1830.786
1685.764
1540.644
1400.69
1267.204
1140.588
1027.26
925.428
836.244
758.896
688.476
627.172
576.402
537.894
507.194
484.646
466.898
455.276
443.626
428.494
416.38
407.234
398.544
387.51
379.316
372.546
363.544
355.418
351.746
348.828
347.796
348.9
353.592
357.452
362.894
369.716
374.968
373.144
369.246
365.654
358.822
357.514
365.32
379.8
405.332
444.194
509.838
609.12
755.608
976.444
1297.35
1737.406
2308.74
2998.44
3740.08
4431.4
4957.16
5222.36
5187.28
4911.14
4513.08
4166.36
4037.22
4245.2
4862.36
5847.3
7033.5
8237.12
9171.76
9620.02
9424.02
8610.68
7350.34
5864.4
4377.1
3099.6
2104.06
1403.098
925.534
632.362
456.124
347.35
278.382
233.912
204.758
183.4388
169.3614
158.6174
150.4282
143.9624
139.65
136.5952
133.5812
131.0806
128.4656
125.7986
123.8026
122.3624
121.7266
121.181
120.1722
120.858
120.0562
119.6874
118.7406
118.2794
117.5144
117.3866
118.5018
119.9116
119.1508
117.7104
115.5664
113.0434
112.3112
112.8446
114.2664
115.4762
115.7298
115.9884
115.363
115.6632
115.175
115.018
115.087
114.5756
113.2604
113.1106
112.639
112.8014
112.5436
113.2216
113.3476
112.7104
111.785
111.0566
110.9394
109.852
110.3508
110.4654
109.7456
109.0634
109.0712
109.2504
110.0796
109.7704
110.5554
110.8496
110.1068
109.8276
110.2106
110.2214
109.0604
107.9308
108.291
106.5124
105.3592
105.844
108.0796
108.696
107.9698
107.4326
106.918
105.5982
105.579
105.2834
107.0448
109.0154
109.0302
108.7972
109.0176
108.799
107.8546
106.7764
106.9696
108.3796
108.1566
108.5698
108.5044
106.8246
106.0292
106.9934
108.8402
110.0724
110.5416
111.2998
110.2608
107.9786
107.189
106.894
108.2654
109.435
109.9634
110.067
108.522
105.5494
104.2084
102.1678
102.413
103.8782
105.2686
107.2014
108.244
107.7288
108.3604
108.2032
108.526
108.3394
106.6788
106.1166
105.6128
104.9004
105.4732
106.165
105.8036
106.9636
107.6904
108.3264
109.0988
109.0738
107.7126
106.8292
106.3988
108.0892
108.0892
107.7832
107.2052
106.3554
105.2338
Si2p10
EscaLab 220-IXL
File: Nk2s
Toray ResearchCenter inc.
Si2p10
Binding Energy (eV)
cps
Si Ref SiO2tyukan
Gra_Nk2sSi2p
3285.5
3230.36
3176.96
3125.3
3075.38
3019.24
2966.78
2935.94
2916.3
2901.32
2875.18
2835.62
2797.26
2757.78
2722.74
2687.2
2698.6
2665.86
2661.4
2629.62
2590.2
2587.84
2573.18
2567.18
2583.3
2580.02
2576.8
2561.88
2535.8
2539.06
2514.14
2506.12
2504.18
2478.48
2480.66
2500.18
2513.14
2525.28
2510.54
2478.36
2439.08
2403.5
2414.46
2427.52
2424.66
2419.76
2384.54
2326.32
2272
2263.98
2269.12
2254
2219.44
2209.76
2185.98
2156.02
2157.5
2169.36
2171.78
2137.92
2109.2
2097.68
2106.26
2161.1
2292.6
2457.12
2688.5
2984.22
3374.86
3894.06
4620.76
5523.5
6638.98
7913.84
9343.14
10956.5
12628.58
14355.4
16138.42
17775.28
19210.66
20381.8
21218.6
21665.6
21624.6
21081.4
20062.6
18627.86
16835.1
14881.5
12885.02
10957.26
9239.6
7676.96
6360.4
5360.76
4550.44
3950.9
3508
3198.32
2974.9
2794.44
2688.56
2642.12
2628.74
2632.04
2614.72
2678.08
2965.84
3819.74
5549.7
8435.34
12497.54
17357.34
22519.6
27469.4
32012
36355.8
40820
45409.4
49557.4
52171.4
52029.4
48255.4
41113.8
31899.8
22343.6
13986.16
7819.46
4025.96
2103.42
1279.672
1005.864
963.388
930.644
885.438
850.982
802.64
757.588
709.43
680.896
665.718
648.248
641.54
643.954
624.872
598.81
583.814
579.488
576.254
568.424
570.644
569.882
564.618
555.172
563.354
574.308
577.69
578.526
576.266
560.002
552.798
538.71
541.124
545.616
550.912
556
553.486
548.008
551.708
549.502
547.48
540.49
537.98
534.922
538.394
553.048
549.784
541.482
532.308
529.014
535.768
556.138
569.394
579.18
562.338
547.646
531.756
529.376
537.612
556.636
565.44
563.674
555.44
540.656
527.624
527.624
527.23
533.126
545.308
563.778
Si2p
EscaLab 220-IXL
File: Nk2s
Toray ResearchCenter inc.
Si2p
Binding Energy (eV)
cps
Si Ref SiO2tyukan
Gra_Nk2sO1s10
1526.584
1520.008
1513.648
1507.502
1501.57
1490.688
1484.152
1482.582
1487.136
1487.524
1489.344
1489.494
1483.552
1478.246
1475.508
1468.422
1463.26
1460.208
1457.828
1453.932
1446.86
1441.17
1442.65
1444.66
1449.564
1455.13
1457.962
1455.06
1448.08
1447.268
1446.46
1446.104
1443.588
1437.618
1431.08
1423.618
1423.732
1424.588
1428.484
1438.404
1443.168
1443.89
1439.616
1439.922
1445.386
1444.782
1444.58
1447.44
1437.904
1427.178
1417.45
1415.304
1418.802
1423.148
1424.996
1428.626
1424.414
1421.418
1420.918
1424.166
1425.154
1430.608
1431.378
1432.18
1431.266
1428.884
1424.556
1424.572
1418.22
1418.684
1416.296
1415.488
1417.546
1417.85
1418.726
1419.634
1425.948
1431.562
1433.35
1437.092
1439.04
1436.8
1429.408
1418.146
1418.65
1417.478
1416.072
1419.398
1422.6
1424.576
1419.576
1416.716
1420.088
1422.284
1419.892
1415.336
1413.846
1411.982
1406.142
1407.362
1410.656
1413
1419.2
1424.478
1430.764
1436.868
1434.246
1432.198
1430.054
1425.964
1423.678
1422.192
1427.59
1435.81
1436.748
1437.02
1441.16
1438.202
1431.152
1426.354
1427.676
1431.004
1431.71
1437.67
1449.222
1451.288
1455.912
1455.368
1456.712
1459.222
1456.302
1456.95
1459.104
1456.83
1460.516
1463.894
1473.704
1484.252
1491.504
1501.614
1515.534
1526.428
1536.296
1542.428
1549.056
1554.442
1561.606
1572.346
1597.828
1623.014
1651.354
1683.658
1722.32
1764.642
1814.84
1869.302
1939.042
2009.86
2095.28
2202.38
2318.14
2450.4
2598.36
2756.48
2940.78
3156.22
3406.56
3697.7
4029.7
4393.62
4796.22
5250.32
5753.1
6320.8
6956.12
7663.1
8430.38
9261.08
10143.96
11089.18
12084.86
13132.14
14212.5
15316.76
16421.74
17548.36
18638.1
19685.38
20678
21572
22335.6
22967.2
23427.4
23745
23912
23902.4
23727.6
23364.2
22827.2
22147.2
21305.4
20346
19310.38
18184.34
17010.8
15813.64
14625.48
13472.6
12355.38
11288.92
10291.14
9341.46
8469.36
7678.62
6958.22
6306.22
5720.42
5189.68
4719.86
4293.12
3919.02
3588.34
3290.6
3027.04
2794.6
2584.12
2403.66
2251.44
2123.7
2017.46
1922.194
1840.3
1773.632
1726.158
1685.386
1660.162
1640.996
1620.69
1597.444
1565.464
1536.376
1519.76
1500.85
1490.116
1483.536
1478.802
1474.686
1467.924
1462.436
1457.482
1446.48
1441.508
1437.374
1431.986
1422.302
1418.104
1415.152
1412.25
1408.542
1406.078
1402.766
1399.136
1395.146
1392.596
1392.04
1384.006
1373.982
1369.762
1368.104
1371.636
1375.724
1373.642
1374.772
1366.612
1359.548
1359.514
1357.516
1358.022
1355.016
1353.528
1355.638
1354.144
1352.05
1350.208
1346.192
1343.858
1344.1
1347.18
1351.75
1352.944
1352.474
1348.988
1339.678
1330.078
1324.79
1320.21
1321.814
1321.542
1326.126
1330.832
1332.246
1332.728
1333.326
1331.946
1328.554
1324.22
1323.72
1324.188
1322.846
1326.834
1330.366
1327.588
1322.034
1321.806
1319.126
1313.94
1308.962
1306.808
1309.15
1313.612
1321.246
1331.208
1333.664
1329.396
1321.9
1318.062
1317.948
1316.586
1312.728
1310.552
1311.534
1308.704
1308.026
1313.98
1320.188
1318.386
1313.572
1312.78
1315.724
1314.152
1310.622
1309.22
1310.03
1304.522
1301.158
1303.94
1307.626
1310.702
1309.502
1308.298
1304.956
1306.162
1303.364
1304.37
1306.804
1311.08
1312.158
1312.888
1311.228
1314.742
1305.802
1297.146
1293.106
1292.766
1293.872
1295.344
1295.352
1298.238
1298.784
1297.352
1305.69
1310.11
1314.418
1311.924
1309.558
1305.922
1307.268
1308.032
1313.45
1313.218
1313.906
1309.76
1305.668
1300.796
1308.512
1312.492
1314.462
1313.962
1313.804
1313.288
1309.67
1305.264
1308.214
1303.694
1300.606
1298.392
1298.392
1299.44
1302.81
1308.5
1316.514
O1s10
EscaLab 220-IXL
File: Nk2s
Toray ResearchCenter inc.
O1s10
Binding Energy (eV)
cps
Si Ref SiO2tyukan
Gra_Nk2sO1s
9266.125
9190
9113.8625
9121.1375
9106.425
9061.8
9086.6375
9061.5625
8965.65
8821.525
8873.1375
8805.375
8763.725
8846.4125
8784.35
8655.1375
8627.2375
8676.05
8858.7875
8789.25
8762.3875
8690
8484.275
8547.075
8710.5375
8716.55
8440.1375
8607.8375
8632.675
8633.8625
8526
8543.8125
8398.8125
8473.75
8734.775
8548.9625
8550.0875
8595.625
8607.85
8681.3875
8559.525
8496.825
8611.5375
8569.625
8457.125
8420.6875
8661.3375
8551.5875
8517.8
8499.0375
8365.0625
8440
8608.825
8553.725
8574.1125
8467.65
8514.425
8324.525
8528.225
8600.4625
8627.0875
8614.1
8421.5
8621.375
8666.8875
8701.2625
8730.6375
8776.85
8955.2
8973.1125
9164.3
9192.3375
9546.4
9882.8
10025.7625
10442.0875
10977.8625
11710.525
12660.125
14017.375
15793.75
17870.375
20663.75
24787.375
28897.25
35130.125
42385.75
51014.875
61109.375
73156.875
86103
100314.5
115298.75
129293.75
142285
154302.5
162418.75
166353.75
167115
163332.5
155336.25
143303.75
129972.5
115418.25
99726.875
85849.5
72274.875
59475.5
49727.75
41162.875
33527.125
27654.75
23059
19389.25
16791.875
14937.25
13192
12200.825
11277.4
10632.3625
10254.8375
9742.2
9502.55
9181.45
9150.7375
9173.2375
8848.7375
8772.875
8744.9125
8672.975
8453.05
8447.0125
8284.975
8444.4
8402.5125
8292.4
8179.2625
8271.8375
8272.2875
8092
8147.9
8102.4
8053.475
8052.1
7859.025
7896.375
7955.725
7927.0875
7968.0625
8132.7625
7949.4875
7861.9375
7906.3375
7892.85
8027.575
7851.1
7803.475
7872.375
7842.9
7859.5875
7973.9375
7993.6875
7866.275
7842.725
7807.1
7677.0375
7725.825
7747.375
7849.35
7863.375
7901.625
7904.2875
7686.65
7751.25
7822.75
7745.375
7672.85
7852.9875
7674.7125
7728.275
7769.8625
7639.0625
7662.725
7869.8125
7911.95
7704.025
7887.7875
7866.8
7948.075
7771.8375
7786.0375
7774.625
7807.6625
7763.2125
7836.6875
7859.8125
7812.275
7767.2
7826.825
7795.225
7804.6
O1s
EscaLab 220-IXL
File: Nk2s
Toray ResearchCenter inc.
O1s
Binding Energy (eV)
cps
Si Ref SiO2tyukan
Nk2s
VAMAS Surface Chemical Analysis Standard Data Transfer Format 1988 May 4
Toray Research Center
EscaLab 220-IXL
TRC
F:\HAYASHI\EP\KE\NK2SA
0Shift(eV)0Shift(eV)0Shift(eV)0Shift(eV)0Shift(eV)0Shift(eV)0Shift(eV)0Shift(eV)0Shift(eV)0
NORM
REGULAR111111111
9
0
0
0
0
0
9
Region 1Region 2Region 3Region 4Region 5Region 6Region 7Region 8Region 9
Si Ref SiO2tyukanSi Ref SiO2tyukanSi Ref SiO2tyukanSi Ref SiO2tyukanSi Ref SiO2tyukanSi Ref SiO2tyukanSi Ref SiO2tyukanSi Ref SiO2tyukanSi Ref SiO2tyukan
200120012001200120012001200120012001
111111111
131313131313131313
181818181818181817
161616161616161658
394039393939393952
255255255255255255255255255
000000000
XPSXPSXPSXPSXPSXPSXPSXPSXPS
XAl K-alphaAl K-alphaAl K-alphaAl K-alphaAl K-alphaAl K-alphaAl K-alphaAl K-alphaAl K-alpha
X(eV)1486.61486.61486.61486.61486.61486.61486.61486.61486.6
000000000
000000000
000000000
000000000
000000000
FATFATFATFATFATFATFATFATFAT
3030303030103010100
1.00E+371.00E+371.00E+371.00E+371.00E+371.00E+371.00E+371.00E+371.00E+37
5.215.215.215.215.215.215.215.215.21
000000000
000000000
000000000
000000000
000000000
B1s301B1s302C1sF1sO1sO1s10Si2pSi2p10WIDE
B1s301B1s302C1sF1sO1sO1s10Si2pSi2p10WIDE
-1-1-1-1-1-1-1-1-1
Kinetic EnergyKinetic EnergyKinetic EnergyKinetic EnergyKinetic EnergyKinetic EnergyKinetic EnergyKinetic EnergyKinetic Energy
eVeVeVeVeVeVeVeVeV
(eV)1282.051282.051189.05789.05944.05944.051375.051375.05386.05
0.10.10.10.10.10.050.10.051
111111111
CountsCountsCountsCountsCountsCountsCountsCountsCounts
pulse countingpulse countingpulse countingpulse countingpulse countingpulse countingpulse countingpulse countingpulse counting
0.10.10.10.10.10.10.10.10.1
1000100010308505502
000000000
000000000
000000000
000000000
000000000
2512512012012014012014011101
1.12E+061.13E+069009.1723769.36111.256463.83263.615510.839191.64
1.30E+061.31E+0611128.625016.113369211956026085.748100.1115846
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203.9511647.61.16E+06203.9511730.21.17E+06296.959091.349091.34696.957924.623773.8541.959086.63757269.31542.251484.1527420.76110.952966.781483.39111.25433.4322167.161094.5544835.158967.03
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529.251373.9826869.9198.25128.4656642.328834.5538582.37716.46
529.21369.7626848.8198.2125.7986628.993833.5539209.47841.88
529.151368.1046840.5298.15123.8026619.013832.5538916.87783.36
529.11371.6366858.1898.1122.3624611.812831.5539362.157872.43
529.051375.7246878.6298.05121.7266608.633830.5538832.557766.51
5291373.6426868.2198121.181605.905829.5538856.257771.25
528.951374.7726873.8697.95120.1722600.861828.5538535.17707.02
528.91366.6126833.0697.9120.858604.29827.5538837
