-
1
-
-
79956029061
-
-
In the ALD process, metal precursors (M Ln) generally contain one metal atom M bound to n ligands L. When H2 O is used as the oxygen source ligand-exchange involves breaking the metal-ligand bonds of the precursor and an O-H bond, and forming an M-O bond and a L-H bond. The first reaction step therefore consists in a reaction between surface hydroxyls and the metal precursor. See, for instance, APPLAB 0003-6951 10.1063/1.1490415
-
In the ALD process, metal precursors (M Ln) generally contain one metal atom M bound to n ligands L. When H2 O is used as the oxygen source ligand-exchange involves breaking the metal-ligand bonds of the precursor and an O-H bond, and forming an M-O bond and a L-H bond. The first reaction step therefore consists in a reaction between surface hydroxyls and the metal precursor. See, for instance, Y. Widjaja and C. B. Musgrave, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1490415 81, 304 (2002).
-
(2002)
Appl. Phys. Lett.
, vol.81
, pp. 304
-
-
Widjaja, Y.1
Musgrave, C.B.2
-
2
-
-
20244380046
-
-
A COSi linkage can be induced by a dehydrating reaction between OH on the Si(001) and OH in a carboxyl group (around half a monolayer of OH are produced by exposing the clean surface to H2 O), see JESRAW 0368-2048
-
A COSi linkage can be induced by a dehydrating reaction between OH on the Si(001) and OH in a carboxyl group (around half a monolayer of OH are produced by exposing the clean surface to H2 O), see K. Ihm, T.-H. Kanga, J. H. Han, S. Moon, C. C. Hwang, K.-J. Kima, H.-N. Hwang, C.-H. Jeon, H.-D. Kima, B. Kima, and C.-Y. Park, J. Electron Spectrosc. Relat. Phenom. JESRAW 0368-2048 144-147, 397 (2005).
-
(2005)
J. Electron Spectrosc. Relat. Phenom.
, vol.144-147
, pp. 397
-
-
Ihm, K.1
Kanga, T.-H.2
Han, J.H.3
Moon, S.4
Hwang, C.C.5
Kima, K.-J.6
Hwang, H.-N.7
Jeon, C.-H.8
Kima, H.-D.9
Kima, B.10
Park, C.-Y.11
-
3
-
-
34248201643
-
-
ZZZZZZ 0219-581X
-
F. Rochet, F. Bournel, S. Carniato, G. Dufour, J.-J. Gallet, V. Ilakovac, K. L. Guen, S. Rangan, F. Sirotti, and S. Kubsky, Int. J. Nanosci. ZZZZZZ 0219-581X 6, 85 (2007).
-
(2007)
Int. J. Nanosci.
, vol.6
, pp. 85
-
-
Rochet, F.1
Bournel, F.2
Carniato, S.3
Dufour, G.4
Gallet, J.-J.5
Ilakovac, V.6
Guen, K.L.7
Rangan, S.8
Sirotti, F.9
Kubsky, S.10
-
4
-
-
6344292474
-
-
According to Lee, JPCBFK 1089-5647 10.1021/jp048038b
-
According to Lee, [S. S. Lee, J. Y. Baik, K. S. An, Y. D. Suh, J. H. Oh, and Y. Kim, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp048038b 108, 15128 (2004)], an exposure of the clean surface to chlorine followed by an exposure to water at 230°C leads to the formation of HO-Si-Si-OH units (2 OH decorating a silicon dimer). Using Si 2p x-ray photoemission spectroscopy with synchrotron radiation, these authors claim that a monolayer of OH forms on top of Si (001) -2×1, with a limited O insertion between Si-Si bonds (the first oxidation state Si1+ due to Si-OH bond formation is the main oxidation feature).
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 15128
-
-
Lee, S.S.1
Baik, J.Y.2
An, K.S.3
Suh, Y.D.4
Oh, J.H.5
Kim, Y.6
-
5
-
-
28344440207
-
-
On the other hand, APPLAB 0003-6951 10.1063/1.2119426
-
On the other hand, S. Rivillon, R. T. Brewer, and Y. J. Chabal, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2119426 87, 173118 (2005) using infrared spectroscopy did not find evidences for a replacement of the chlorine atoms by hydroxyls. Instead, silicon oxide is formed upon removal of the Si-Cl bond at ∼325°C.
-
(2005)
Appl. Phys. Lett.
, vol.87
, pp. 173118
-
-
Rivillon, S.1
Brewer, R.T.2
Chabal, Y.J.3
-
6
-
-
0036571188
-
-
SSREDI 0167-5729 10.1016/S0167-5729(01)00020-6
-
M. Henderson, Surf. Sci. Rep. SSREDI 0167-5729 10.1016/S0167-5729(01) 00020-6 46, 1 (2002).
-
(2002)
Surf. Sci. Rep.
, vol.46
, pp. 1
-
-
Henderson, M.1
-
7
-
-
4243434751
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.29.6974
-
Y. J. Chabal and S. B. Christman, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.29.6974 29, 6974 (1984).
-
(1984)
Phys. Rev. B
, vol.29
, pp. 6974
-
-
Chabal, Y.J.1
Christman, S.B.2
-
8
-
-
0037871519
-
-
In the very initial state of oxidation, the so-called C defects seen in STM images, would result from the bonding of the two (H,OH) fragments on adjacent dangling bonds of two Si dimers pertaining to the same row. See PRBMDO 0163-1829 10.1103/PhysRevB.67.153307
-
In the very initial state of oxidation, the so-called C defects seen in STM images, would result from the bonding of the two (H,OH) fragments on adjacent dangling bonds of two Si dimers pertaining to the same row. See M. Z. Hossain, Y. Yamashita, K. Mukai, and J. Yoshinobu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.153307 67, 153307 (2003).
-
(2003)
Phys. Rev. B
, vol.67
, pp. 153307
-
-
Hossain, M.Z.1
Yamashita, Y.2
Mukai, K.3
Yoshinobu, J.4
-
9
-
-
0027553961
-
-
SUSCAS 0039-6028 10.1016/0039-6028(93)90526-P
-
L. Andersohn and U. Köhler, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(93)90526-P 284, 77 (1993).
-
(1993)
Surf. Sci.
, vol.284
, pp. 77
-
-
Andersohn, L.1
Köhler, U.2
-
10
-
-
0000293071
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.48.2493
-
M. Chander, Y. Z. Li, J. C. Patrin, and J. H. Weaver, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.2493 48, 2493 (1993).
-
(1993)
Phys. Rev. B
, vol.48
, pp. 2493
-
-
Chander, M.1
Li, Y.Z.2
Patrin, J.C.3
Weaver, J.H.4
-
11
-
-
0029373520
-
-
SUSCAS 0039-6028 10.1016/0039-6028(95)00501-3
-
C. Poncey, F. Rochet, G. Dufour, H. Roulet, F. Sirotti, and G. Panaccione, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(95)00501-3 338, 143 (1995).
-
(1995)
Surf. Sci.
, vol.338
, pp. 143
-
-
Poncey, C.1
Rochet, F.2
Dufour, G.3
Roulet, H.4
Sirotti, F.5
Panaccione, G.6
-
12
-
-
0001288141
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.58.R13434
-
A. B. Gurevich, B. B. Stefanov, M. K. Weldon, Y. J. Chabal, and K. Raghavachari, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.R13434 58, R13434 (1998).
-
(1998)
Phys. Rev. B
, vol.58
, pp. 13434
-
-
Gurevich, A.B.1
Stefanov, B.B.2
Weldon, M.K.3
Chabal, Y.J.4
Raghavachari, K.5
-
13
-
-
34548079421
-
-
The measurements were carried out at a surface temperature of 220 K to increase the signal to noise ratio.
-
The measurements were carried out at a surface temperature of 220 K to increase the signal to noise ratio. Y. Chabal (private communication).
-
-
-
Chabal, Y.1
-
14
-
-
0001508476
-
-
JVTAD6 0734-2101 10.1116/1.574322
-
C. Larsson, A. Johnson, A. Flodström, and T. Madey, J. Vac. Sci. Technol. A JVTAD6 0734-2101 10.1116/1.574322 5, 842 (1987).
-
(1987)
J. Vac. Sci. Technol. a
, vol.5
, pp. 842
-
-
Larsson, C.1
Johnson, A.2
Flodström, A.3
Madey, T.4
-
16
-
-
34548059665
-
-
1 kcal mol is equivalent to 43.36 meV.
-
1 kcal mol is equivalent to 43.36 meV.
-
-
-
-
17
-
-
0037651836
-
-
JCPSA6 0021-9606 10.1063/1.473346
-
R. Konečný and D. Doren, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473346 106, 2426 (1997).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 2426
-
-
Konečný, R.1
Doren, D.2
-
19
-
-
0041419041
-
-
JCPSA6 0021-9606 10.1063/1.439795
-
J. A. Odutola and T. R. Dyke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.439795 72, 5062 (1980).
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 5062
-
-
Odutola, J.A.1
Dyke, T.R.2
-
21
-
-
0037113735
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.66.195322
-
S. Bengió, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66. 195322 66, 195322 (2002).
-
(2002)
Phys. Rev. B
, vol.66
, pp. 195322
-
-
Bengió, S.1
-
22
-
-
0032045528
-
-
SUSCAS 0039-6028 10.1016/S0039-6028(98)00023-5
-
M. Niwano, M. Terashi, M. Shinohara, D. Shoji, and N. Miyamoto, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(98)00023-5 401, 364 (1998).
-
(1998)
Surf. Sci.
, vol.401
, pp. 364
-
-
Niwano, M.1
Terashi, M.2
Shinohara, M.3
Shoji, D.4
Miyamoto, N.5
-
23
-
-
0043209017
-
-
JCPSA6 0021-9606 10.1063/1.1582832
-
K. Queeney, M. K. Weldon, Y. Chabal, and K. Raghavachari, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1582832 119, 2307 (2003).
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 2307
-
-
Queeney, K.1
Weldon, M.K.2
Chabal, Y.3
Raghavachari, K.4
-
24
-
-
5744243488
-
-
SUSCAS 0039-6028 10.1016/j.susc.2004.07.039
-
G. R. Rao, Z.-H. Wang, H. Watanabe, M. Aoyagi, and T. Urisu, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2004.07.039 570, 178 (2004).
-
(2004)
Surf. Sci.
, vol.570
, pp. 178
-
-
Rao, G.R.1
Wang, Z.-H.2
Watanabe, H.3
Aoyagi, M.4
Urisu, T.5
-
25
-
-
0036734589
-
-
JCPSA6 0021-9606 10.1063/1.1496482
-
S. Tanaka, K. Mase, S. Nagaoka, M. Nagasono, and M. Kamada, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1496482 117, 4479 (2002).
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 4479
-
-
Tanaka, S.1
Mase, K.2
Nagaoka, S.3
Nagasono, M.4
Kamada, M.5
-
28
-
-
34548099947
-
-
At K edges, the orientation of the unoccupied p -like orbitals can be determined as the dipole absorption from a 1s level has a characteristic cos2 δ dependence, where δ is the angle between the p orbital axis and the electric field E of the radiation. See Ref. of this paper.
-
At K edges, the orientation of the unoccupied p -like orbitals can be determined as the dipole absorption from a 1s level has a characteristic cos2 δ dependence, where δ is the angle between the p orbital axis and the electric field E of the radiation. See Ref. of this paper.
-
-
-
-
29
-
-
34548082182
-
-
Prior to the present paper, Tanaka and co-workers (Ref.) published an electron-ion coincidence spectroscopy study of the water dosed Si (001) -2×1 surface, in which an Auger yield O 1s NEXAFS spectrum of the surface is given. However, the photon bandwidth was much larger than in present case (∼1.3 eV instead of ∼0.25 eV). Moreover the dependence of the absorption intensity with the light incidence was not examined, as is the case in this work.
-
Prior to the present paper, Tanaka and co-workers (Ref.) published an electron-ion coincidence spectroscopy study of the water dosed Si (001) -2×1 surface, in which an Auger yield O 1s NEXAFS spectrum of the surface is given. However, the photon bandwidth was much larger than in present case (∼1.3 eV instead of ∼0.25 eV). Moreover the dependence of the absorption intensity with the light incidence was not examined, as is the case in this work.
-
-
-
-
30
-
-
28644440155
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.71.165318
-
S. Rangan, J.-J. Gallet, F. Bournel, S. Kubsky, K. Le Guen, G. Dufour, F. Rochet, F. Sirotti, S. Carniato, and V. Ilakovac, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.165318 71, 165318 (2005).
-
(2005)
Phys. Rev. B
, vol.71
, pp. 165318
-
-
Rangan, S.1
Gallet, J.-J.2
Bournel, F.3
Kubsky, S.4
Le Guen, K.5
Dufour, G.6
Rochet, F.7
Sirotti, F.8
Carniato, S.9
Ilakovac, V.10
-
31
-
-
28644447478
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.71.165319
-
S. Rangan, F. Bournel, J.-J. Gallet, S. Kubsky, K. Le Guen, G. Dufour, F. Rochet, F. Sirotti, S. Carniato, and V. Ilakovac, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.165319 71, 165319 (2005).
-
(2005)
Phys. Rev. B
, vol.71
, pp. 165319
-
-
Rangan, S.1
Bournel, F.2
Gallet, J.-J.3
Kubsky, S.4
Le Guen, K.5
Dufour, G.6
Rochet, F.7
Sirotti, F.8
Carniato, S.9
Ilakovac, V.10
-
32
-
-
33645461731
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.73.125345
-
F. Bournel, S. Carniato, G. Dufour, J.-J. Gallet, V. Ilakovac, S. Rangan, F. Rochet, and F. Sirotti, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73. 125345 73, 125345 (2006).
-
(2006)
Phys. Rev. B
, vol.73
, pp. 125345
-
-
Bournel, F.1
Carniato, S.2
Dufour, G.3
Gallet, J.-J.4
Ilakovac, V.5
Rangan, S.6
Rochet, F.7
Sirotti, F.8
-
33
-
-
0037020221
-
-
CHPLBC 0009-2614 10.1016/S0009-2614(02)00890-4
-
M. Cavalleri, H. Ogasawara, L. G. M. Pettersson, and A. Nilsson, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(02)00890-4 364, 363 (2002).
-
(2002)
Chem. Phys. Lett.
, vol.364
, pp. 363
-
-
Cavalleri, M.1
Ogasawara, H.2
Pettersson, L.G.M.3
Nilsson, A.4
-
34
-
-
15744404650
-
-
CMPHC2 0301-0104 10.1016/j.chemphys.2004.12.006
-
V. C., I. Minkov, F. G. F. F. Guimaraes, A. Cesar, and H. Ågren, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2004.12.006 312, 311 (2005).
-
(2005)
Chem. Phys.
, vol.312
, Issue.1-3
, pp. 311-318
-
-
Felicissimo, V.C.1
Minkov, I.2
Guimaraes, F.F.3
Gel'mukhanov, F.4
Cesar, A.5
Ågren, H.6
-
35
-
-
0001683053
-
-
RSINAK 0034-6748 10.1063/1.1150001
-
L. Floreano, Rev. Sci. Instrum. RSINAK 0034-6748 10.1063/1.1150001 70, 3855 (1999).
-
(1999)
Rev. Sci. Instrum.
, vol.70
, pp. 3855
-
-
Floreano, L.1
-
36
-
-
8444241319
-
-
NIMAER 0168-9002
-
R. Gotter, A. Ruocco, A. Morgante, D. Cvetko, L. Floreano, F. Tommasini, and G. Stefani, Nucl. Instrum. Methods Phys. Res. A NIMAER 0168-9002 467-468, 1468 (2001).
-
(2001)
Nucl. Instrum. Methods Phys. Res. a
, vol.467-468
, pp. 1468
-
-
Gotter, R.1
Ruocco, A.2
Morgante, A.3
Cvetko, D.4
Floreano, L.5
Tommasini, F.6
Stefani, G.7
-
37
-
-
84968024958
-
-
CHPLBC 0009-2614 10.1016/0009-2614(80)85172-4
-
R. Nyholm and N. Mårtensson, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(80)85172-4 74, 337 (1980).
-
(1980)
Chem. Phys. Lett.
, vol.74
, pp. 337
-
-
Nyholm, R.1
Mårtensson, N.2
-
38
-
-
0029274632
-
-
SUSCAS 0039-6028 10.1016/0039-6028(94)00793-4
-
F. Rochet, C. Poncey, G. Dufour, H. Roulet, W. Rodrigues, M. Sauvage, J. C. Bouliard, F. Sirotti, and G. Panaccione, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(94)00793-4 326, 229 (1995).
-
(1995)
Surf. Sci.
, vol.326
, pp. 229
-
-
Rochet, F.1
Poncey, C.2
Dufour, G.3
Roulet, H.4
Rodrigues, W.5
Sauvage, M.6
Bouliard, J.C.7
Sirotti, F.8
Panaccione, G.9
-
39
-
-
3343007463
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.69.1588
-
E. Landemark, C. J. Karlsson, Y.-C. Chao, and R. I. G. Uhrberg, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.69.1588 69, 1588 (1992).
-
(1992)
Phys. Rev. Lett.
, vol.69
, pp. 1588
-
-
Landemark, E.1
Karlsson, C.J.2
Chao, Y.-C.3
Uhrberg, R.I.G.4
-
40
-
-
0000736162
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.71.2338
-
E. Pehlke and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.71.2338 71, 2338 (1993).
-
(1993)
Phys. Rev. Lett.
, vol.71
, pp. 2338
-
-
Pehlke, E.1
Scheffler, M.2
-
41
-
-
0034817989
-
-
JNCSBJ 0022-3093 10.1016/S0022-3093(00)00370-7
-
F. Jolly, F. Rochet, G. Dufour, C. Grupp, and A. Taleb-Ibrahimi, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/S0022-3093(00)00370-7 280, 150 (2001).
-
(2001)
J. Non-Cryst. Solids
, vol.280
, pp. 150
-
-
Jolly, F.1
Rochet, F.2
Dufour, G.3
Grupp, C.4
Taleb-Ibrahimi, A.5
-
44
-
-
25544452724
-
-
SUSCAS 0039-6028 10.1016/0039-6028(90)90764-Y
-
E. Schröder-Bergen and W. Ranke, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(90)90764-Y 236, 103 (1990).
-
(1990)
Surf. Sci.
, vol.236
, pp. 103
-
-
Schröder-Bergen, E.1
Ranke, W.2
-
45
-
-
0002406733
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.43.43
-
D. J. Chadi, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.43.43 43, 43 (1979).
-
(1979)
Phys. Rev. Lett.
, vol.43
, pp. 43
-
-
Chadi, D.J.1
-
47
-
-
34548061122
-
-
http://www.msg.ameslab.gov/GAMESS/GAMESS.html
-
-
-
-
48
-
-
0000189651
-
-
JCPSA6 0021-9606 10.1063/1.464913
-
A. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.1
-
49
-
-
0345491105
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.37.785
-
C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.785 37, 785 (1988).
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
50
-
-
0001040318
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.55.R10157
-
D. R. Hamann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.R10157 55, R10157 (1997).
-
(1997)
Phys. Rev. B
, vol.55
, pp. 10157
-
-
Hamann, D.R.1
-
52
-
-
1642292027
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.91.157401
-
J.-H. Guo, Y. Luo, A. Augustsson, S. Kashtanov, J.-E. Rubensson, D. K. Shuh, H.Ågren, and J. Nordgren, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.157401 91, 157401 (2003).
-
(2003)
Phys. Rev. Lett.
, vol.91
, pp. 157401
-
-
Guo, J.-H.1
Luo, Y.2
Augustsson, A.3
Kashtanov, S.4
Rubensson, J.-E.5
Shuh, D.K.6
Ågren, H.7
Nordgren, J.8
-
53
-
-
30344443673
-
-
JPCAFH 1089-5639 10.1021/jp054173s
-
M. Koné, B. Illien, J. Graton, and C. Laurence, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp054173s 109, 11907 (2005).
-
(2005)
J. Phys. Chem. a
, vol.109
, pp. 11907
-
-
Koné, M.1
Illien, B.2
Graton, J.3
Laurence, C.4
-
55
-
-
33644526280
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.71.022511
-
S. Carniato, V. Ilakovac, J. J. Gallet, E. Kukk, and Y. Luo, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.71.022511 71, 022511 (2005).
-
(2005)
Phys. Rev. a
, vol.71
, pp. 022511
-
-
Carniato, S.1
Ilakovac, V.2
Gallet, J.J.3
Kukk, E.4
Luo, Y.5
-
56
-
-
0000971465
-
-
JESRAW 0368-2048 10.1016/S0368-2048(99)00008-0
-
L. Triguero, J. Electron Spectrosc. Relat. Phenom. JESRAW 0368-2048 10.1016/S0368-2048(99)00008-0 104, 195 (1999).
-
(1999)
J. Electron Spectrosc. Relat. Phenom.
, vol.104
, pp. 195
-
-
Triguero, L.1
-
58
-
-
34548092871
-
-
Note that the influence of the silicon cluster size on the NEXAFS and IP calculated transitions has been examined in the case of the acetonitrile/Si(001) (Ref. of this paper) and benzonitrile/Si(001) (Ref. of this paper) of this systems. Increasing the cluster size has no effect on the NEXAFS transitions calculated with the ΔKS method. On the other hand, the IP energy typically diminishes by 0.2-0.3 eV when the cluster size is multiplied by a factor of about 2 (from a Si9 H12 single-dimer cluster to a Si21 H20 three-dimer cluster).
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Note that the influence of the silicon cluster size on the NEXAFS and IP calculated transitions has been examined in the case of the acetonitrile/Si(001) (Ref. of this paper) and benzonitrile/Si(001) (Ref. of this paper) of this systems. Increasing the cluster size has no effect on the NEXAFS transitions calculated with the ΔKS method. On the other hand, the IP energy typically diminishes by 0.2-0.3 eV when the cluster size is multiplied by a factor of about 2 (from a Si9 H12 single-dimer cluster to a Si21 H20 three-dimer cluster).
-
-
-
-
59
-
-
0007983431
-
-
CHPLBC 0009-2614 10.1016/0009-2614(73)80534-2
-
P. W. Langhoff, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(73) 80534-2 22, 60 (1973).
-
(1973)
Chem. Phys. Lett.
, vol.22
, pp. 60
-
-
Langhoff, P.W.1
-
60
-
-
0142155167
-
-
CHPLBC 0009-2614 10.1016/j.cplett.2003.08.108
-
R. Sankari, M. Ehara, H. Nakatsuji, Y. Senba, K. Hosawaka, H. Yoshida, A. D. Fanis, Y. Tamenori, S. Aksela, and K. Ueda, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2003.08.108 380, 647 (2003).
-
(2003)
Chem. Phys. Lett.
, vol.380
, pp. 647
-
-
Sankari, R.1
Ehara, M.2
Nakatsuji, H.3
Senba, Y.4
Hosawaka, K.5
Yoshida, H.6
Fanis, A.D.7
Tamenori, Y.8
Aksela, S.9
Ueda, K.10
-
61
-
-
19744378670
-
-
SUSCAS 0039-6028 10.1016/j.susc.2005.03.052
-
R. D. Smardon and G. Srivastava, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2005.03.052 584, 161 (2005).
-
(2005)
Surf. Sci.
, vol.584
, pp. 161
-
-
Smardon, R.D.1
Srivastava, G.2
-
62
-
-
0000173057
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.61.4503
-
J.-H. Cho, K. S. Kim, S.-H. Lee, and M.-H. Kang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.4503 61, 4503 (2000).
-
(2000)
Phys. Rev. B
, vol.61
, pp. 4503
-
-
Cho, J.-H.1
Kim, K.S.2
Lee, S.-H.3
Kang, M.-H.4
-
64
-
-
34548082974
-
-
The H bond lengths we calculate with the DFT/B3LYP approach-whatever the size of basis set-remain much longer than those calculated with the MP2 method using the HW (d) basis set and the Si48 H36 cluster. This may be a problem of basis set size in the latter case, as for a smaller two-dimer cluster a MP2 calculation with a DZV (d) basis set leads to a dH (D) O (A) value of 2.32 Å (Ref. of this paper).
-
The H bond lengths we calculate with the DFT/B3LYP approach-whatever the size of basis set-remain much longer than those calculated with the MP2 method using the HW (d) basis set and the Si48 H36 cluster. This may be a problem of basis set size in the latter case, as for a smaller two-dimer cluster a MP2 calculation with a DZV (d) basis set leads to a dH (D) O (A) value of 2.32 Å (Ref. of this paper).
-
-
-
-
65
-
-
34548106246
-
-
The IP decreases by about 0.25 eV passing from a bridging Si-O-Si species in a single-dimer cluster to a bridging oxygen placed at the central dimer of the three-dimer cluster (see Table 5). Therefore the IP of an isolated OH placed at the center of a three-dimer cluster should be that calculated for a single-dimer cluster (537.79 eV) diminished by 0.25, that is 537.65 eV.
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The IP decreases by about 0.25 eV passing from a bridging Si-O-Si species in a single-dimer cluster to a bridging oxygen placed at the central dimer of the three-dimer cluster (see Table 5). Therefore the IP of an isolated OH placed at the center of a three-dimer cluster should be that calculated for a single-dimer cluster (537.79 eV) diminished by 0.25, that is 537.65 eV.
-
-
-
-
66
-
-
0001593944
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.79.2851
-
M. K. Weldon, B. B. Stefanov, K. Raghavachari, and Y. J. Chabal, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.79.2851 79, 2851 (1997).
-
(1997)
Phys. Rev. Lett.
, vol.79
, pp. 2851
-
-
Weldon, M.K.1
Stefanov, B.B.2
Raghavachari, K.3
Chabal, Y.J.4
-
68
-
-
0031556610
-
-
SUSCAS 0039-6028 10.1016/S0039-6028(97)00613-4
-
B. B. Stefanov and K. Raghavachari, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(97)00613-4 389, L1159 (1997).
-
(1997)
Surf. Sci.
, vol.389
, pp. 1159
-
-
Stefanov, B.B.1
Raghavachari, K.2
-
69
-
-
33646831475
-
-
CHPLBC 0009-2614 10.1016/j.cplett.2006.04.041
-
H. Watanabe, S. Nanbu, Z. H. Wang, and M. Aoyagi, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2006.04.041 424, 133 (2006).
-
(2006)
Chem. Phys. Lett.
, vol.424
, pp. 133
-
-
Watanabe, H.1
Nanbu, S.2
Wang, Z.H.3
Aoyagi, M.4
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