Theoretical study of dispersion binding of hydrocarbon molecules to hydrogen-terminated silicon(100)-2x 1

Journal of Physical Chemistry C

Volumn 113, Issue 14, 2009, Pages 5681-5689

  Johnson, Erin R ^a   DiLabio, Gino A ^b  

^a DUKE UNIVERSITY   (United States)

^b NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

A DENSITIES; DFT METHODS; DISPERSION CORRECTIONS; ENERGY STRUCTURES; HYDROCARBON MOLECULES; HYDROGEN-TERMINATED SILICONS; INFLUENCE SURFACES; NON-COVALENT INTERACTIONS; ORGANIC MOLECULES; ROOM TEMPERATURES; SURFACE ANISOTROPIES; SURFACE HYDROGENS; THEORETICAL STUDIES;

BENZENE; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; DIFFUSION; HYDROGEN; METHANE; MOLECULES; OLIGOMERS; ORGANIC COMPOUNDS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; RATE CONSTANTS; SURFACE CHEMISTRY;

SURFACE DIFFUSION;

EID: 65249096669     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp8105056     Document Type: Article

References (39)

1. See, for example: Fenniri, H.; Mathivanan, P.; Vidale, K. L.; Sherman, D. M.; Hellenga, K.; Wood, K. V.; Stowell, J. G. J. Am. Chem. Soc. 2001, 123, 3854-3855.
2. Autumn, K.; Sitti, M.; Liang, Y. A.; Peatiie, A. M.; Hansen, W. R.; Sponberg. S.; Kenny. T. W.; Fearing, R.; Israelachvili, J. N.: Full. R. J. Proc. Natl. Acad. Sct 2002, 99, 12252-12256.
3. DiLabio. G. A.: Piva, P. G.; Kruse. P.; Wolkow. R. A. J.Am. Chem. Soc. 2004, 126, 16048-16050.
4. Hossain, M. Z.; Kato, H. S.; Kawai, M. J.Am. Chem. Soc. 2007, 129, 3328-3332.
5. Boese, A. D.; Handy, N. C. J. Chem. Phys. 2001, 114, 5497-5503.
6. Johnson, E. R.: Wolkow, R. A.: DiLabio, G. A. Chem Phys. Lett. 2004, 394, 334-338.
7. Tsetseris, L.; Pantelides, S. T. Appl. Phys. Lett. 2005, 87, 233109.
8. We note efforts to incorporate dispersion in similar ways in the recent works of: (a) Wodrich, M. D.; Jana, D. F.; Schleyer. P. v. R.; Corminboeuf, C. J.Phys. Chem. A 2008, 112, 11495-11500.
9. (b) Sun, Y. Y.: Kim, Y.-H.; Lee, K.; Zhang, S. B. J. Chem Phys. 2008 129 154102.
10. Ample, C: Joachim, C. Surf. Sci. 2008, 602, 1563-1571.
11. Johnson, E. R.; DiLabio. G. A. Chem. Phys. Lett. 2004, 397. 314-318.
12. (a) Johnson, E. R.: Becke, A. D. J. Chem. Phvs. 2006, 124, 174104.
13. (b) Becke, A. D.; Johnson, E. R. J. Chem. Phys. 2007, 127, 124108.
14. (c) Becke, A. D.; Johnson, E. R. J. Chem. Phys. 2007. 127, 154108.
15. (d) Johnson. E. R.: Becke, A. D. J. Chem. phys 2008. 128 124105.
16. (a) Grimme, S. J. Comput. Chem. 2004, 25, 1463-1473.
17. (b) Grimme, S. J.Comput. Chem. 2006, 27, 1787-1799.
18. (c) Antony, J.; Grimme, S. Phys. Chem. Chem. Phys. 2006, 8, 5287-5293.
19. (a) likura, H.: Tsuneda, T.; Yanai, T.: Hirao, K. J. Phys. 2001, 115, 3540-3544.
20. (b) Dion, M.; Rydberg, H.; Schroder, E.; Langreth, D. C.; Lundqvist, B. I. Phys. Rev. Lett. 2004, 92, 246401.
21. (c) Zhao, Y.; Trahlar, D. G. J. Phys. Chem. A 2006, 110, 13126-13130, and references therein,
22. (d) Lin, l.-C: Coutinho-Neto, M. D.: Felsenheimer, C.; von Lilienfeld, O. A. I.; Tavernelli, 1.; Rothlisberger, U. Phys. Rev. B 2007, 75, 205131, and references therein,
23. (e) Chai, J.-D.; Head-Gordon, M. J. Chem. Phys. 2008, 128, 084106.
24. (a) DiLabio, G. A. Chem. Phys. Lett. 2008, 455, 348-353.
25. (b) Mackie, I. D.; DiLabio, G. A. J. Phys. Chem. A 2008, 112, 10968-10976.
26. 4 complexes in which the heavy atoms have complete valences and the monomers are spherically symmetric. In other words, the DFT dispersion problem is, for the most part, a problem for systems containing group 4 atoms.
27. Hamprecht, F. A.; Cohen, A. J.: Tozer. D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 6264-6271.
28. Perdew. J. P.; Burke, K.; Ernzerhof. M. Phys. Rev. Lett. 1996, 77. 3865-3868.
29. Boys, S. B.; Bernardi, F Mol Phvs. 1970, 19, 553-566, Reprinted Mol. Phys. 2002, 100, 65-73.
30. The coupled-cluster with single and double excitations (CCSD) method, together with augmented, correlation-consistent, polarized valence triple-ξ (aug-cc-pVTZ) basis sets, is expected to give very accurate structures.
31. For simplicity, we refer to aug-cc-pVTZ basis sets as "TZ". Similarly, we refer to aug-cc-pVDZ and aug-cc-pVQZ basis sets as "DZ", and "QZ", respectivelv.
32. Martin, J. M.L. Chem. Phys. Lett, 1996, 259, 669-678.
33. As implemented in: Gaussian 03, Revision D.01, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R. ; Montgomery J. A. Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C: Millam, J. M.; lyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.: Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz. J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Man, R. L.; Fox, D. J.; Keith, T.; Al.Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian, Inc., Wallingford CT, 2004.
34. As implemented in: MOLPRO, version 2006.1, a package of ab initio programs, Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Rauhut, G.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.: Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel C.; Hetzer, G.; Lloyd, A. W.; McNicholas, S. J.; Meyer W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. see http://www.molpro.net.
35. Increments of 0.05 Å for the intermonomer distance were used to find the optimum geometries in ref 10.
36. Extrap
37. Details are available in Anagaw. A. Y.; Wolkow. R. A.; DiLabio. G. A. J.Phys. Chem. C 2008, 112, 3780-3784.
38. The structures referred to in this manner are maxima along a given coordinate but were not verified as actual transition states by vibration analysis.
39. These crude calculations assume that thermal and entropy corrections are the same for diffusion in the row and perpendicular-to-row directions.