Adsorption induced hydrogen bonding by CH group

Journal of Chemical Physics

Volumn 119, Issue 12, 2003, Pages 6232-6236

  Gao, Shiwu ^a   Hahn, J R ^b,c   Ho, W ^b  

^a UNIVERSITY OF GOTHENBURG   (Sweden)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c Chonbuk National University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; ELECTRON TRANSITIONS; ELECTROSTATICS; ETHYLENE; OXYGEN; PROBABILITY DENSITY FUNCTION; SCANNING TUNNELING MICROSCOPY; SILVER;

ELECTRON TRANSFER;

HYDROGEN BONDS;

EID: 0142087633     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1603715     Document Type: Article

References (34)

1. R. H. Crabtree, Science 282, 2000 (1998).
2. M. E. Tuckerman, D. Marx, M. L. Klein, and M. Parrinello, Science 275, 817 (1997).
3. E. D. Isaacs, A. Shukla, P. M. Platzman, D. R. Hamann, B. Barbiellini, and C. A. Tulk, Phys. Rev. Lett. 82, 600 (1999).
4. M. Boero, K. Terakura, T. Ikeshoji, C. C. Liew, and M. Parrinello, Phys. Rev. Lett. 85, 3245 (2000).
5. G. D. Smith, D. Bedrov, and O. Borodin, Phys. Rev. Lett. 85, 5583 (2000).
6. A. M. Brouwer, C. Flochot, F. G. Gatti, D. A. Leigh, L. Mottier, F. Paolucci, S. Roffia, and G. W. H. Wurpel, Science 291, 2174 (2001).
7. A. Katrusiak and M. Szafranski, Phys. Rev. Lett. 82, 576 (1999).
8. M. Pecul, J. Sadlej, and J. Leszczynski, J. Chem. Phys. 115, 5498 (2001).
9. R. D. Green, Hydrogen Bonding by C-H Group (Wiley-Interscience, New York, 1974).
10. H. C. Chang, J. C. Jiang, M. C. Chao, M. S. Lin, S. H. Lin, H. Y. Chen, and H. C. Hsueh, J. Chem. Phys. 115, 8032 (2001).
11. G. R. Desiraju, Acc. Chem. Res. 29, 441 (1996), and the references therein.
12. Y. L. Gu, T. Kar, and S. Scheiner, J. Am. Chem. Soc. 121, 9411 (1999), and references therein.
13. T. Steiner, Angew. Chem., Int. Ed. Engl. 41, 48 (2002).
14. L. F. Scatena, M. G. Brown, and G. L. Richmond, Science 292, 908 (2001).
15. J. Borg, M. H. Jensen, K. Sneppen, and G. Tiana, Phys. Rev. Lett. 86, 1031 (2001).
16. D. J. Sutor, Nature (London) 68, 195 (1962).
17. M. C. Rovira, J. J. Novoa, M. H. Whangbo, and J. M. Williams, Chem. Phys. 200, 319 (2000).
18. B. Kasemo, in Frontiers in Surfaces and Interface Sciences, edited by C. B. Duke and E. W. Plummer (North-Holland, Elsevier, 2002).
19. The STM is a variation of the one described in B. C. Stipe, M. A. Rezaei, and W. Ho, Rev. Sci. Instrum. 70, 137 (1999); L. J. Lauhon and W. Ho, ibid. 72, 216 (2001).
20. The STM is a variation of the one described in B. C. Stipe, M. A. Rezaei, and W. Ho, Rev. Sci. Instrum. 70, 137 (1999); L. J. Lauhon and W. Ho, ibid. 72, 216 (2001).
21. J. R. Hahn and W. Ho, Phys. Rev. Lett. 87, 196102 (2001).
22. J. R. Hahn, H. J. Lee, and W. Ho, Phys. Rev. Lett. 85, 1914 (2000).
23. P. Blaha, K. Schwarz, and J. Luitz, WIEN 97: A Full Potential Linearized Augmented Plane Wave Package for Calculating Crystal Properties (Karlheinz Schwarz, Technical Universität Wien, Austria), 1999, ISBN 3-9501031-0-4.
24. S. W. Gao, Comput. Phys. Commun. 153, 190 (2003).
25. E. Sjpöstedt, L. Nordström, and D. J. Singh, Solid State Commun. 114, 15 (2000).
26. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); and J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
27. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); and J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
28. L. Giordano, J. Goniakowski, and J. Suzanne, Phys. Rev. Lett. 81, 1271 (1998).
29. S. Tsuzuki and H. P. Lüthi, J. Chem. Phys. 114, 3949 (2001).
30. P. A. Gravil, D. M. Bird, and J. A. White, Phys. Rev. Lett. 77, 3933 (1996).
31. P. A. Gravil, J. A. White, and D. M. Bird, Surf. Sci. 352-354, 248 (1996).
32. -OCH3, see Ref. 32.
33. This does not exclude the possibility that the two molecules might form weak bond of van der Waals type. The latter is, however, usually a small part of the H-bond energy. To test the applicability of DFT-GGA to H bonding, our LAPW+GGA gives H-bond energy of 190-200 meV for water dimer, in comparison with the experimental value, 236±30 meV.
34. G. D. Rose and R. Wolfenden, Annu. Rev. Phys. Chem. 22, 381 (1993).