Barriers for hydrogen atom diffusion on the Si(100)‐2×1 surface
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citation_author=Nachtigall P.; citation_author=Sosa C.; citation_author=Jordan K.; citation_journal_title=J. Phys. Chem.; citation_year=1993; citation_volume=97; citation_pages=11666
citation_author=Nachtigall P.; citation_author=Jordan K. D.; citation_author=Janda K. C.; citation_journal_title=J. Chem. Phys.; citation_year=1991; citation_volume=95; citation_pages=8652
citation_author=Wu C. J.; citation_author=Carter E. A.; citation_journal_title=Chem. Phys. Lett.; citation_year=1991; citation_volume=185; citation_pages=172
citation_author=Boland J. J.; citation_journal_title=Phys. Rev. Lett.; citation_year=1991; citation_volume=67; citation_pages=1539
citation_author=Sinniah K.; citation_author=Sherman M. G.; citation_author=Lewis L. B.; citation_author=Weinberg W. H.; citation_author=Yates J. T.; citation_author=Janda K. C.; citation_journal_title=J. Chem. Phys.; citation_year=1990; citation_volume=92; citation_pages=5700
citation_author=Höfer U.; citation_author=Li L.; citation_author=Heinz T. F.; citation_journal_title=Phys. Rev. B; citation_year=1992; citation_volume=45; citation_pages=9485
citation_author=Kolasinski K. W.; citation_author=Shane S. F.; citation_author=Zare R. N.; citation_journal_title=J. Chem. Phys.; citation_year=1992; citation_volume=96; citation_pages=3995
citation_author=Shane S. F.; citation_author=Kolasinski K. W.; citation_author=Zare R. N.; citation_journal_title=J. Chem. Phys.; citation_year=1992; citation_volume=97; citation_pages=1520-3704;
citation_author=Flowers M. C.; citation_author=Jonathan N. B. H.; citation_author=Liu Y.; citation_author=Morris A.; citation_journal_title=J. Chem. Phys.; citation_year=1993; citation_volume=99; citation_pages=7038
citation_author=Wu C. J.; citation_author=Ionova I. V.; citation_author=Carter E. A.; citation_journal_title=Surf. Sci.; citation_year=1993; citation_volume=295; citation_pages=64
citation_author=Jing Z.; citation_author=Whitten J. L.; citation_journal_title=J. Chem. Phys.; citation_year=1993; citation_volume=98; citation_pages=7466
citation_author=Nachtigall P.; citation_author=Sosa C.; citation_author=Jordan K. D.; citation_journal_title=J. Chem. Phys.; citation_year=1994; citation_volume=101; citation_pages=8073
citation_author=Jing Z.; citation_author=Lucovsky G.; citation_author=Whitten J. L.; citation_journal_title=Surf. Sci. Lett.; citation_year=1993; citation_volume=296; citation_pages=L33
citation_author=Kratzer P.; citation_author=Hammer B.; citation_author=Norsko/v J. K.; citation_journal_title=Chem. Phys. Lett.; citation_year=1994; citation_volume=229; citation_pages=645
citation_author=Pehlke E.; citation_author=Scheffler M.; citation_journal_title=Phys. Rev. Lett.; citation_year=1995; citation_volume=74; citation_pages=952
For the process in which H 2 desorbs from a single dimer, the slab-model calculations of Kratzer et al., (Ref 12) give an activation energy of 60 kcal/mol, 17 kcal/mol lower than the calculated from our cluster-model calculations (Ref. 10) (without corrections for zero-point energy). About half of the discrepancy between the results obtained in these two calculations is due to the use of different exchange-correlation functionals. Several factors, including the use of a relatively small unit cell in the slabmodel calculations and the inability of the Si 9 H 12 cluster model to describe the dimer buckling, are responsible for the remaining discrepancy. [P. Nachtigall and K. D. Jordan (in preparation).]
citation_author=Wu C. J.; citation_author=Carter E. A.; citation_journal_title=Phys. Rev. B; citation_year=1992; citation_volume=46; citation_pages=4651
citation_author=Vittadini A.; citation_author=Selloni A.; citation_author=Casarin M.; citation_journal_title=Surf. Sci. Lett.; citation_year=1993; citation_volume=289; citation_pages=L625
A. Vittadini, A. Selloni, and M. Casarin, in Proceedings of the 4th International Conference on the Formation of Semiconductor Interfaces , edited by B. Langer, H. Lueth, W. Moeuch, and J. Pollmann (World Scientific, Singapore, 1994), pp. 146–149.
citation_author=Becke A. D.; citation_journal_title=Phys. Rev. A; citation_year=1988; citation_volume=38; citation_pages=3098
citation_author=Perdew J. P.; citation_journal_title=Phys. Rev. B; citation_year=1986; citation_volume=33; citation_pages=8822
citation_author=Wu C. J.; citation_author=Ionova I. V.; citation_author=Carter E. A.; citation_journal_title=Phys. Rev. B; citation_year=1994; citation_volume=49; citation_pages=13-488;
citation_author=Becke A. D.; citation_journal_title=J. Chem. Phys.; citation_year=1993; citation_volume=98; citation_pages=5648
Supplement to the G92/DFT manual (Ref 33);
citation_author=Stephens P. J.; citation_author=Devlin F. J.; citation_author=Chabalowski C. F.; citation_author=Frisch M. J.; citation_journal_title=J. Phys. Chem.; citation_year=1994; citation_volume=98; citation_pages=11-623;
citation_author=Vosko S. H.; citation_author=Wilk L.; citation_author=Nusair M.; citation_journal_title=Can. J. Phys.; citation_year=1980; citation_volume=58; citation_pages=1200
citation_author=Lee C.; citation_author=Yang W.; citation_author=Parr R. G.; citation_journal_title=Phys. Rev. B; citation_year=1988; citation_volume=37; citation_pages=785
citation_author=Dirac P. A. M.; citation_journal_title=Proc. Cambridge Philos. Soc.; citation_year=1930; citation_volume=26; citation_pages=376
citation_author=Hehre W. J.; citation_author=Ditchfield R.; citation_author=Pople J. A.; citation_journal_title=J. Chem. Phys.; citation_year=1972; citation_volume=56; citation_pages=2257
citation_author=Hariharan P. C.; citation_author=Pople J. A.; citation_journal_title=Theor. Chim. Acta.; citation_year=1973; citation_volume=28; citation_pages=213
citation_author=Gordon M. S.; citation_journal_title=Chem. Phys. Lett.; citation_year=1980; citation_volume=76; citation_pages=163
citation_author=Clark T.; citation_author=Chandrasekhar J.; citation_author=Spitznagel G. W.; citation_author=Schleyer P. v. R.; citation_journal_title=J. Comput. Chem.; citation_year=1983; citation_volume=4; citation_pages=294
citation_author=Binkley J. S.; citation_author=Pople J. A.; citation_author=Hehre W. J.; citation_journal_title=J. Am. Chem. Soc.; citation_year=1980; citation_volume=102; citation_pages=939
citation_author=Gordon M. S.; citation_author=Binkley J. S.; citation_author=Pople J. A.; citation_author=Pietro W. J.; citation_author=Hehre W. J.; citation_journal_title=J. Am. Chem. Soc.; citation_year=1982; citation_volume=104; citation_pages=2797
citation_author=Pople J. A.; citation_author=Head-Gordon M.; citation_author=Raghavachari K.; citation_journal_title=J. Chem. Phys.; citation_year=1987; citation_volume=87; citation_pages=5968
P. E. Siegbahn, M. Svensson, and P. J. E. Boussard J. Chem. Phys. (sub mitted). These authors report CCSD(T) results which should be of comparable quality to QCISD(T) calculations.
The QCISD(T) procedure, described in Refs. 1 and 10, combines QCISD(T) calculations carried out with a smaller basis set and MP4(SDQ) corrections for the effect of increased basis set flexibility.
citation_author=Curtiss L. A.; citation_author=Raghavachari K.; citation_author=Trucks G. W.; citation_author=Pople J. A.; citation_journal_title=J. Chem. Phys.; citation_year=1991; citation_volume=94; citation_pages=7221
P. Nachtigall, K. D. Jordan, A. P. Smith, and H. Jónsson (in preparation).
W. J. Hehre, L. Radom, P. R. Schleyer, and J. A. Pople, in Ab initio Molecular Orbital Theory (Wiley, New York, 1986), pp. 116–261.
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, GAUSSIAN92 /DFT (Gaussian, Inc., Pittsburgh, PA, 1992).
The Monte Carlo calculations of Ref. 19 were carried out using the Stillinger–Weber Si–Si interaction potential (Ref. 36). However, the Stillinger–Weber potential was parametrized for “bulk” state silicon and has been found to provide a poor description of the interactions on the surfaces (Ref. 35).
citation_author=Smith A. P.; citation_author=Wiggs J. K.; citation_author=Jónsson H.; citation_author=Yan H.; citation_author=Corrales L. R.; citation_author=Nachtigall P.; citation_author=Jordan K. D.; citation_journal_title=J. Chem. Phys.; citation_year=1995; citation_volume=102; citation_pages=1044
citation_author=Stillinger F. H.; citation_author=Weber T. A.; citation_journal_title=Phys. Rev. B; citation_year=1985; citation_volume=31; citation_pages=5262
citation_author=Zhang Z.; citation_author=Chen H.; citation_author=Bolding B. C.; citation_author=Lagally M. G.; citation_journal_title=Phys. Rev. Lett.; citation_year=1993; citation_volume=71; citation_pages=3677
citation_author=Kitamura N.; citation_author=Lagally M. G.; citation_author=Webb M. B.; citation_journal_title=Phys. Rev. Lett.; citation_year=1993; citation_volume=71; citation_pages=2082
citation_author=Reider G. A.; citation_author=Höfer U.; citation_author=Heinz T. F.; citation_journal_title=Phys. Rev. Lett.; citation_year=1991; citation_volume=66; citation_pages=1994
citation_author=Boland J. J.; citation_journal_title=Adv. Phys.; citation_year=1993; citation_volume=42; citation_pages=129
citation_author=Wu B. R.; citation_author=Cheng C.; citation_journal_title=J. Phys. Condensed Matter; citation_year=1994; citation_volume=6; citation_pages=1113
citation_author=Perdew J. P.; citation_author=Chevary J. A.; citation_author=Vosko S.; citation_author=Jackson K.; citation_author=Pederson M. R.; citation_author=Singh D. J.; citation_author=Fiolhais C.; citation_journal_title=Phys. Rev. B; citation_year=1992; citation_volume=64; citation_pages=6671