Ab initio thermochemistry of the hydrogenation of hydrocarbon radicals using silicon-, germanium-, Tin-, and lead-substituted methane and isobutane

Journal of Physical Chemistry A

Volumn 111, Issue 35, 2007, Pages 8677-8688

  Temelso, Berhane ^a   Sherrill, C David ^a,b   Merkle, Ralph C ^b   Freitas Jr , Robert A ^c  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b Georgia Institute of Technology

^c Institute for Molecular Manufacturing   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; HYDROGENATION; PERTURBATION TECHNIQUES; SILICON; SUBSTITUTION REACTIONS; THERMOCHEMISTRY;

MECHANOSYNTHESIS; STATE-OF-THE-ART AB INITIO METHODS;

HYDROCARBONS;

EID: 34548851720     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp071797k     Document Type: Article

References (91)

1. Drexler, K. E. J. Vac. Sci. Technol., B 1991, 9, 1394.
2. Farrell, H. H.; Levinson, M. Phys. Rev. B: Condens. Matter Mater. Phys. 1985, 31, 3593.
3. Drexler, K. E. Nanosystems: Molecular Machinery, Manufacturing, and Computation; Wiley: New York, 1992.
4. Merkle, R. C. Chem. Des. Autom. News 1993, 9, 1.
5. Merkle, R. C. Nanotechnology 1997, 8, 149.
6. Merkle, R. C.; Freitas, R. A., Jr. J. Nanosci. Nanotechnol. 2003, 3, 319.
7. Peng, J.; Freitas, R. A., Jr.; Merkle, R. C. J. Comput. Theor. Nanosci. 2004, 1, 62.
8. Peng, J.; Freitas, R. A., Jr.; Merkle, R. C.; Von Ehr, J. R.; Skidmore, G. D. J. Comput. Theor. Nanosci. 2006, 3, 28.
9. Mann, D. J.; Peng, J.; Freitas, R. A., Jr.; Merkle, R. C. J. Comput. Theor. Nanosci. 2004, 1, 71.
10. (a) Chang, X. Y.; Perry, M.; Peploski, J.; Thompson, D. L.; Raff, L. M. J. Chem. Phys. 1993, 99, 4748.
11. (b) Lyding, J. W.; Hess, K.; Abeln, G. C.; Thompson, D. S.; Moore, J. S.; Hersam, M. C.; Foley, E. T.; Lee, J.; Chen, Z.; Hwang, S. T.; Choi, H.; Avouris, P. H.; Kizilyalli, I. C. Appl. Surf. Sci. 1998, 130, 221.
12. (c) Ho, W.; Lee, H. Science 1999, 286, 1719.
13. (d) Lauhon, L. J.; Ho, W. J. Phys. Chem. 2000, 105, 3987.
14. (e) Hla, S.; Rieder, K. Annu. Rev. Phys. Chem. 2003, 54, 307.
15. Musgrave, C. B.; Perry, J. K.; Merkle, R. C.; Goddard. W. A., III Nanotechnology 1991, 2, 187.
16. Sinnott, S. B.; Colton, R. J.; White, C. T.; Brenner, D. W. Surf. Sci. 1994, 316, L1055.
17. Brenner, D. W.; Sinnott, S. B.; Harrison, J. A.; Shenderova. O. A. Nanotechnology 1996, 7, 161.
18. Lu, H.-F.; Sun, Y.-C. Surf. Sci. 2001, 494, L787.
19. Temelso, B.; Sherrill, C. D.; Merkle, R. C.; Freitas, R. A. J. Phys. Chem. A 2006, 110, 11160-11173.
20. Page, M.; Brenner, D. W. J. Am. Chem. Soc. 1991, 113, 3270.
21. (a) Foley, E. T.; Kam, A. F.; Lyding, J. W.; Avouris, P. H. Phys. Rev. Lett. 1998, 80, 1336.
22. (b) Hersam, M. C.; Abeln, G. C.; Lyding, J. W. Microelectron. Eng. 1999, 47, 235.
23. (c) Oyabu, N.; Custance, O.; Yi, I.; Sugawaran, Y.; Morita, S. Phys. Rev. Lett. 2003, 90, 176102.
24. Huang, D.; Yamamoto, Y. Appl. Phys. A: Mater. Sci. Process. 1997, 64, 419.
25. Thirstrup, C.; Sakurai, M.; Nakayama, T. Surf. Sci. 1998, 411, 203.
26. McIntyre, B. J.; Salmeron, M.; Somorjai, G. A. Science 1994, 265, 1415.
27. Müller, W. T.; Klein, D. L.; Lee, T.; Clarke, J.; McEuen, P. L.; Schultz, P. G. Science 1995, 268, 272.
28. Shimokawa, S.; Namiki, A.; Gamo, M. N.; Ando, T. J. Chem. Phys. 2000, 113, 6916.
29. Song, L.; Wu, W.; Dong, K.; Hiberty, P. C.; Shaik, S. J. Phys. Chem. A 2002, 106, 11361.
30. (a) Hiberty, P. C.; Flament, J. P.; Noizet, E. Chem. Phys. Lett. 1992, 189, 259.
31. (b) Hiberty, P. C.; Humbel, S.; Byrman, C. P.; Van Lenthe, J. H. J. Chem. Phys. 1994, 101, 5969.
32. (c) Hiberty, P. C.; Humbel, S.; Archirel, P. J. Phys. Chem. 1994, 98, 11697.
33. (d) Hiberty, P. C. In Modern Electronic Structure Theory and Applications in Organic Chemistry; Davidson, E. R., Ed.; Word Scientific: River Edge. NY, 1997; pp 289-367.
34. (e) Hiberty, P. C.; Shaik, S. In Valence Bond Theory; Cooper, D. L., Ed.; Elsevier: Amsterdam, 2002; pp 187-225.
35. Drozdova, T. I.; Denisov, E. T. Kinet. Catal. 2002, 43, 10.
36. Chatgilialoglu, C.; Ballestri, M.; Escudié, J.; Pailhous, I. Organometallics 1999, 18, 2395.
37. Zavitsas, A. A.; ChatgiliaIoglu, C. J. Am. Chem. Soc. 1995, 117, 10645.
38. Sugahara, S.; Hosaka, K.; Matsumura, M. Appl. Surf. Sci. 1998, 130, 327.
39. Olander, J.; Larsson, K. M. E. Thin Solid Films 2004, 458, 191.
40. Srinivasan, E.; Yang, H.; Parsons, G. N. J. Chem. Phys. 1996, 105, 5467.
41. Pople, J. A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J. Chem. Phys. 1989, 90, 5622.
42. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221-7230.
43. Curtiss, L. A.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1993, 98, 1293.
44. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 1164-7776.
45. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1999, 110, 4703-4709.
46. Baboul, A. G.; Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys. 1999, 110, 7650-7657.
47. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
48. Kendall, R. A.; Dunning. T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796-6806.
49. Peterson, K. A. J. Chem. Phys. 2003, 119, 11099.
50. Peterson, K. A.; Figgen, D.; Gooll, E.; Stoll, H.; Dolg, M. J. Chem. Phys. 2003, 119, 11113.
51. Douglas, M.; Kroll, N. M. Ann. Phys. 1974, 82, 89.
52. 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. Molpro, version 2006.1, a package of ab initio programs, 2006; see http://www.molpro.net.
53. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/02/06, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, U.S.A., and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06 - 76RLO 1830. Contact Karen Schuchardt for further information.
54. Martin, J. M. L.; Sundermann, A. J. Chem. Phys. 2001, 114, 3408-3420.
55. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479-483.
56. Amos, R. D.; Andrews, J. S.; Handy, N. C.; Knowles, P. J. Chem. Phys. Lett. 1991, 185, 256-264.
57. Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1993, 99, 5219-5227.
58. Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718-8733.
59. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627.
60. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 785-789.
61. Becke, A. D. J. Chem. Phys. 1993, 98, 1372-1377.
62. Becke, A. D. Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098-3100.
63. Lynch, B. J.; Fast, P.; Harris, M.; Truhlar, D. J. J. Phys. Chem. A 2000, 104, 4811.
64. Nguyen, H. M. T.; Chandra, A. K.; Carl, S. A.; Nguyen, M. T. J. Mol. Struct. (THEOCHEM) 2005, 732, 219.
65. Steinfeld, J. I.; Francisco, J. S.; Hase, W. L. Chemical Kinetics and Dynamics; Prentice Hall: New Jersey, 1989.
66. Wigner, E. Z. Phys. Chem. B 1932, 19, 203.
67. Bell. R. P. The Tunnel Effect in Chemistry; Chapman and Hall: London, 1980.
68. Hammond, G. S. J. Am. Chem. Soc. 1955, 77, 334-338.
69. Basch, H.; Hoz, S. J. Phys. Chem. A 1997, 101, 4416.
70. Lide, D. R., Ed. CRC Handbook of Chemistry and Physics, 87th ed.; CRC Press: Boca Raton, FL, 2006.
71. Lee, T. J.; Rice, J. E.; Scuseria, G. E.; Schaefer, H. F. Theor. Chim. Acta 1989, 75, 81.
72. Lee, T. J.; Taylor, P. R. Int. J. Quantum Chem. Symp. 1989, 23, 199.
73. Janssen, C. L.; Nielsen, I. M. B. Chem. Phys. Lett. 1998, 290, 423-430.
74. Leininger, M. L.; Nielsen, I. M. B.; Crawford, T. D.; Janssen, C. L. Chem. Phys. Lett. 2000, 328, 431-436.
75. Lee, T. J. Chem. Phys. Lett. 2003, 372, 362-367.
76. Schaich, T.; Braun, J.; Toennies, J. P.; Buck, M.; Woll, C. Surf. Sci. 1997, 385, L958.
77. Su, C.; Song, K. J.; Wang, Y. L.; Lu, H. L.; Chuang, T. J.; Lin, J. C. J. Chem. Phys. 1997, 107, 7543.
78. Bobrov, K.; Fisgeer, B.; Shechter, H.; Folman, M.; Hoffman, A. Diamond Rel. Mater. 1997, 6, 736.
79. Arthur, N. L.; Miles, L. A. J. Chem. Soc Faraday Trans. 1997, 93, 4259.
80. Matsui, Y.; Yuuki, A.; Morita, N.; Tachibana, K. Jpn. J. Appl. Phys., Part 1 1987, 26, 1575.
81. Goumri, A.; Yuan, W. J.; Ding, L.; Shi, Y.; Marshall, P. Chem. Phys. 1993, 177, 233.
82. Arthur, N. L.; Bell, T. N. Rev. Chem. Intermed. 1978, 2, 37.
83. Berkley, R. E.; Safarik, I.; Strausz, O. P.; Gunning, H. E. J. Phys. Chem. 1973, 77, 1741.
84. O'Neal, H. E.; Pavlou, S.; Lubin, T.; Ring, M. A.; Batt, L. J. Phys. Chem. 1971, 75, 3945.
85. Strausz, O. P.; Jakubowski, E.; Sandhu, H. S.; Gunning, H. E. J. Chem. Phys. 1969, 51, 552.
86. Morris, E. R.; Thynne, J. C. J. J. Phys. Chem. 1969, 73, 3294.
87. Berkley, R.; Safarik, I.; Gunning, H. E.; Strausz, O. P. J. Phys. Chem. 1973, 77, 1734.
88. Kerr, J. A.; Slater, D. H.; Young, J. C. J. Chem. Soc. A 1967, 1, 134.
89. Arthur, N. L.; Cooper, I. A.; Miles, L. A. Int. J. Chem. Kinet. 1997, 29, 237.
90. Arthur, N. L.; Cooper, I. A. J. Chem. Soc. Faraday Trans. 1995, 91, 3367.
91. Nava, D. F.; Payne, W. A.; Marston, G.; Stief, L. J. J. Geophys. Res. 1993, 98, 5531.