-
2
-
-
0037051030
-
-
and references therein
-
Bent, S. F. Surf. Sci. 2002, 500, 879, and references therein.
-
(2002)
Surf. Sci
, vol.500
, pp. 879
-
-
Bent, S.F.1
-
3
-
-
85025769901
-
-
Nishijima, M.; Yoshinobu, J.; Tsuda, H.; Onchi, M. Surf. Sci. 1987, 192, 383.
-
(1987)
Surf. Sci
, vol.192
, pp. 383
-
-
Nishijima, M.1
Yoshinobu, J.2
Tsuda, H.3
Onchi, M.4
-
4
-
-
36549095201
-
-
Yoshinobu, J.; Tsuda, H.; Nishijima, M.; Onchi, M. J. Chem. Phys. 1987, 87, 7332.
-
(1987)
J. Chem. Phys
, vol.87
, pp. 7332
-
-
Yoshinobu, J.1
Tsuda, H.2
Nishijima, M.3
Onchi, M.4
-
6
-
-
0031075391
-
-
Hamers, R. J.; Hovis, J. S.; Lee, S.; Liu, H.; Shan, J. J. Phys. Chem. 1997, 101, 1489.
-
(1997)
J. Phys. Chem
, vol.101
, pp. 1489
-
-
Hamers, R.J.1
Hovis, J.S.2
Lee, S.3
Liu, H.4
Shan, J.5
-
7
-
-
0035838016
-
-
Hamaguchi, K.; Machida, S.; Nagao, M.; Yasui, F.; Mukai, K.; Yamashita, Y.; Yoshinobu, J.; Kato, H. S.; Okuyama, H.; Kawai, M.; Sato, T.; Iwatsuki, M. J. Phys. Chem. 2001, 105, 3718.
-
(2001)
J. Phys. Chem
, vol.105
, pp. 3718
-
-
Hamaguchi, K.1
Machida, S.2
Nagao, M.3
Yasui, F.4
Mukai, K.5
Yamashita, Y.6
Yoshinobu, J.7
Kato, H.S.8
Okuyama, H.9
Kawai, M.10
Sato, T.11
Iwatsuki, M.12
-
15
-
-
29644437236
-
-
Fan, X. L.; Zhang, Y. F.; Lau, W. M.; Liu, Z. F. Phys. Rev. B 2005, 72, 165305.
-
(2005)
Phys. Rev. B
, vol.72
, pp. 165305
-
-
Fan, X.L.1
Zhang, Y.F.2
Lau, W.M.3
Liu, Z.F.4
-
17
-
-
0034743095
-
-
Lu, X.; Zhang, Q.; Lin, M. C. Phys. Chem. Chem. Phys. 2001, 5, 2156.
-
(2001)
Phys. Chem. Chem. Phys
, vol.5
, pp. 2156
-
-
Lu, X.1
Zhang, Q.2
Lin, M.C.3
-
18
-
-
0030392490
-
-
Bitzer, T.; Alkunshalie, T.; Richardson, N. V. Surf. Sci. 1996, 368, 202.
-
(1996)
Surf. Sci
, vol.368
, pp. 202
-
-
Bitzer, T.1
Alkunshalie, T.2
Richardson, N.V.3
-
20
-
-
0035972872
-
-
Lopez, A.; Bitzer, T.; Heller, T.; Richardson, N. V. Surf. Sci. 2001, 480, 65.
-
(2001)
Surf. Sci
, vol.480
, pp. 65
-
-
Lopez, A.1
Bitzer, T.2
Heller, T.3
Richardson, N.V.4
-
21
-
-
3042765770
-
-
Hwang, H.-N.; Baik, J.-Y.; An, K.-S.; Lee, S.-S.; Kim, Y.-S.; Hwang, C.-C.; Kim, B.-S. J. Phys. Chem. B 2004, 108, 8379.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 8379
-
-
Hwang, H.-N.1
Baik, J.-Y.2
An, K.-S.3
Lee, S.-S.4
Kim, Y.-S.5
Hwang, C.-C.6
Kim, B.-S.7
-
22
-
-
31544464663
-
-
Filler, M. A.; Van, Deventer, J, A.; Keung, A. J.; Bent, S. F. J. Am. Chem. Soc 2006, 128, 770.
-
Filler, M. A.; Van, Deventer, J, A.; Keung, A. J.; Bent, S. F. J. Am. Chem. Soc 2006, 128, 770.
-
-
-
-
23
-
-
34248328814
-
-
Hwang, E.; Kim, D. H.; Hwang, Y. J.; Kim, A.; Hong, S.; Kim, S. J. Phys. Chem. C 2007, 111 (16), 5941;
-
(2007)
J. Phys. Chem. C
, vol.111
, Issue.16
, pp. 5941
-
-
Hwang, E.1
Kim, D.H.2
Hwang, Y.J.3
Kim, A.4
Hong, S.5
Kim, S.6
-
24
-
-
33749149857
-
-
Kim, D. H.; Hwang, E.; Hong, S.; Kim, S. Surf. Sci. 2006, 600, 3629.
-
(2006)
Surf. Sci
, vol.600
, pp. 3629
-
-
Kim, D.H.1
Hwang, E.2
Hong, S.3
Kim, S.4
-
27
-
-
4544254496
-
-
Qu, Y. Q.; Wang, Y.; Li, J.; Han, K. L. Surf. Sci. 2004, 569, 12.
-
(2004)
Surf. Sci
, vol.569
, pp. 12
-
-
Qu, Y.Q.1
Wang, Y.2
Li, J.3
Han, K.L.4
-
28
-
-
33144462397
-
-
Chung, O. N.; Kim, H.; Chung, S.; Koo, Phys. Rev. B 2006, 73, 033303.
-
(2006)
Phys. Rev. B
, vol.73
, pp. 033303
-
-
Chung, O.N.1
Kim, H.2
Chung, S.3
Koo4
-
32
-
-
4243943295
-
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
-
(1996)
Phys. Rev. Lett
, vol.77
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
36
-
-
34247648401
-
-
Laasonen, K.; Pasquarello, A.; Car, R.; Lee, C.; Vanderbilt, D. Phys. Rev. B 1993, 47, 10142.
-
(1993)
Phys. Rev. B
, vol.47
, pp. 10142
-
-
Laasonen, K.1
Pasquarello, A.2
Car, R.3
Lee, C.4
Vanderbilt, D.5
-
37
-
-
30744472137
-
-
Cho, J.-H.; Kim, K.; Morikawa, Y. J. Chem. Phys. 2006, 124, 024716;
-
(2006)
J. Chem. Phys
, vol.124
, pp. 024716
-
-
Cho, J.-H.1
Kim, K.2
Morikawa, Y.3
-
40
-
-
47149114604
-
-
We have also performed spin-polarized DFT calculations for various adsorption geometries such as MDI, MDII, EBI, EBII, and OT structures. However, all structures are found to be non-spin-polarized
-
II, and OT structures. However, all structures are found to be non-spin-polarized.
-
-
-
-
41
-
-
0001723472
-
-
and references therein
-
Sprik, M.; Hutter, J.; Parrinello, M. J. Chem. Phys. 1996, 105, 1142, and references therein.
-
(1996)
J. Chem. Phys
, vol.105
, pp. 1142
-
-
Sprik, M.1
Hutter, J.2
Parrinello, M.3
-
43
-
-
47149103713
-
-
Wismer, D. A.; Chattery, R. Introduction to Nonlinear Optimization; North-Holland: Amsterdam, 1978; pp 174-178.
-
Wismer, D. A.; Chattery, R. Introduction to Nonlinear Optimization; North-Holland: Amsterdam, 1978; pp 174-178.
-
-
-
-
44
-
-
44049120627
-
-
As for the ground state reconstruction of the Si(001) and Ge(001) surfaces, density functional calculations on slab geometries and large cluster models favor a buckled dimer structure, see: Dabrowski, J.; Scheffler, M. Appl. Surf. Sci. 1992, 56, 15;
-
As for the ground state reconstruction of the Si(001) and Ge(001) surfaces, density functional calculations on slab geometries and large cluster models favor a buckled dimer structure, see: Dabrowski, J.; Scheffler, M. Appl. Surf. Sci. 1992, 56, 15;
-
-
-
-
45
-
-
0000282851
-
-
Ramstad, A.; Brocks, G.; Kelly, P. J. Phys. Rev. B 1995, 51, 14504;
-
(1995)
Phys. Rev. B
, vol.51
, pp. 14504
-
-
Ramstad, A.1
Brocks, G.2
Kelly, P.J.3
-
47
-
-
0344609127
-
-
Yang, C.; Lee, S. Y.; Kang, H. C. J. Chem. Phys. 1997, 107, 3295.
-
(1997)
J. Chem. Phys
, vol.107
, pp. 3295
-
-
Yang, C.1
Lee, S.Y.2
Kang, H.C.3
-
48
-
-
0000063353
-
-
On the other hand, multiconfiguration self-consistent field and configuration interaction calculations on small clusters find the symmetric dimer structure to have the lowest energy: see
-
On the other hand, multiconfiguration self-consistent field and configuration interaction calculations on small clusters find the symmetric dimer structure to have the lowest energy: see Radeke, M. R.; Carter, E. A. Phys. Rev. B 1996, 54, 11803;
-
(1996)
Phys. Rev. B
, vol.54
, pp. 11803
-
-
Radeke, M.R.1
Carter, E.A.2
-
50
-
-
0000118022
-
-
Shoemarker, J.; Burggraf, L.; Gordon, M. S.; W. J. Chem. Phys. 2000, 112, 2994;
-
Shoemarker, J.; Burggraf, L.; Gordon, M. S.; W. J. Chem. Phys. 2000, 112, 2994;
-
-
-
-
51
-
-
0034318386
-
-
Gordon, M. S.; Shoemarker, J.; Burggraf, L. W. J. Chem. Phys. 2000, 113, 9355.
-
(2000)
J. Chem. Phys
, vol.113
, pp. 9355
-
-
Gordon, M.S.1
Shoemarker, J.2
Burggraf, L.W.3
-
53
-
-
47149098860
-
-
In their LDA calculations, Hwang et al, ref 13 obtained Eb, 1.13 eV for the diffusion barrier of the dissociated H atom. Using temperature-programmed desorption, Russell and Ekerdt (see Surf. Sci. 1996, 369, 51) estimated that the H diffusion barrier on Ge-covered Si(001) surface is 1.0 eV
-
b = 1.13 eV for the diffusion barrier of the dissociated H atom. Using temperature-programmed desorption, Russell and Ekerdt (see Surf. Sci. 1996, 369, 51) estimated that the H diffusion barrier on Ge-covered Si(001) surface is 1.0 eV.
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