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GAUSSIAN 94 (Revision E.2), M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Peterson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Orvtiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
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Cheeseman, J.R.7
Keith, T.A.8
Peterson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Orvtiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
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0347172330
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For adsorption at the cave (valley) site (see Fig. 1 of Ref. 10), the Si-N distance is 2.25 Å (2.37 Å)
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For adsorption at the cave (valley) site (see Fig. 1 of Ref. 10), the Si-N distance is 2.25 Å (2.37 Å).
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33
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0347172331
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However, we were unable to obtain the structure by Fattal et al. at the B3LYP/6-311 + G* level of theory
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However, we were unable to obtain the structure by Fattal et al. at the B3LYP/6-311 + G* level of theory.
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35
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0346542063
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At the B3LYP/6-31G* level of theory, the difference in Mulliken (natural) charges of the two surface Sis for the bare dimer is 0.054 e (0.181 e), whereas that for the molecularly adsorbed structure is 0.110 e (0.582 e)
-
At the B3LYP/6-31G* level of theory, the difference in Mulliken (natural) charges of the two surface Sis for the bare dimer is 0.054 e (0.181 e), whereas that for the molecularly adsorbed structure is 0.110 e (0.582 e).
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36
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4143116374
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N. Franco, J. Avila, M. E. Davila, M. C. Asensio, D. P. Woodruff, O. Schaff, V. Fernandez, K.-M. Schindler, V. Fritzsche, and A. M. Bradschaw, Phys. Rev. Lett. 79, 673 (1997).
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Franco, N.1
Avila, J.2
Davila, M.E.3
Asensio, M.C.4
Woodruff, D.P.5
Schaff, O.6
Fernandez, V.7
Schindler, K.-M.8
Fritzsche, V.9
Bradschaw, A.M.10
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37
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0031556328
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N. Franco, J. Avila, M. E. Davila, M. C. Asensio, D. P. Woodruff, O. Schaff, V. Fernandez, K.-M. Schindler, V. Fritzsche, and A. M. Bradschaw, J. Phys.: Condens. Matter 9, 8419 (1997).
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Franco, N.1
Avila, J.2
Davila, M.E.3
Asensio, M.C.4
Woodruff, D.P.5
Schaff, O.6
Fernandez, V.7
Schindler, K.-M.8
Fritzsche, V.9
Bradschaw, A.M.10
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40
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0345910938
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2 fragment in the one-dimer dissociatively chemisorbed structure bears a Mulliken charge of 0.360 e
-
2 fragment in the one-dimer dissociatively chemisorbed structure bears a Mulliken charge of 0.360 e.
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