Electronic states for top-bridge bonded oxygen on the Si(001)2×1:H surface and for water adsorbed on the Si(001)2×1 surface are calculated by the extended Hückel-type nonorthogonal tight-binding method. It is found that the occurrence of surface states depends strongly on the angle (α) of the Si–O–Si bond formed at a dimer site and that gap states are induced when α>145°. It is also demonstrated that initial water adsorption does not create new gap states, but can quench gap states associated with surface dangling bonds, explaining the experiment.

1.
J. Dabrowski and H.-J. Müssig, Silicon Surfaces and Formation of Interfaces (World Scientific, Singapore, 2000).
2.
T.
Bitzer
,
T.
Rada
,
N. V.
Richardson
,
T.
Dittrich
, and
F.
Koch
,
Appl. Phys. Lett.
77
,
3779
(
2000
).
Google Scholar
 
3.
M.
Nishida
,
Phys. Rev. B
60
,
8902
(
1999
).
Google Scholar
 
4.
T.
Sakurai
and
H. D.
Hagstrum
,
Phys. Rev. B
14
,
1593
(
1976
).
Google Scholar
 
5.
M.
Nishida
,
Phys. Rev. B
58
,
7103
(
1998
).
Google Scholar
 
6.
T. Hattori and H. Nohira, in Fundamental Aspects of Silicon Oxidation, edited by Y. J. Chabal (Springer, Berlin, 2001), p. 61, and references therein.
7.
P.
Kratzer
,
B.
Hammer
, and
J. K.
Norskov
,
Phys. Rev. B
51
,
13432
(
1995
).
Google Scholar
 
8.
B. B.
Stefanov
and
K.
Raghavachari
,
Surf. Sci.
389
,
L1159
(
1997
).
Google Scholar
 
9.
F.
Mauri
,
A.
Pasquarello
,
B. G.
Pfrommer
,
Y.
Yoon
, and
S. G.
Louie
,
Phys. Rev. B
62
,
R4786
(
2000
).
Google Scholar
 
10.
R.
Konecny
and
D. J.
Doren
,
J. Chem. Phys.
106
,
2426
(
1997
).
Google Scholar
 
11.
K.
Raghavachari
,
Y. J.
Chabal
, and
L. M.
Struck
,
Chem. Phys. Lett.
252
,
230
(
1996
).
Google Scholar
 
12.
S. L.
Cunningham
,
Phys. Rev. B
10
,
4988
(
1974
).
Google Scholar
 
13.
M.
Nishida
,
Appl. Phys. Lett.
79
,
596
(
2001
).
Google Scholar
 
14.
S.
Ciraci
,
R.
Butz
,
E. M.
Oellig
, and
H.
Wagner
,
Phys. Rev. B
30
,
711
(
1984
).
Google Scholar
 
15.
R. J.
 
Hamers
,
P.
 
Avouris
, and
F.
 
Bozso
,
Phys. Rev. Lett.
 
59
,
2071
(
1987
);
Google Scholar
 
J. J.
Boland
,
Phys. Rev. Lett.
67
,
1539
(
1991
).
Google Scholar
 
16.
P.
Gupta
,
V. L.
Colvin
, and
S. M.
George
,
Phys. Rev. B
37
,
8234
(
1988
).
Google Scholar
 
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