Model, first-principle calculation of ammonia dissociation on Si(100) surface. Importance of proton tunneling

International Journal of Molecular Sciences

Volumn 4, Issue 7, 2003, Pages 445-459

  Smedarchina, Zorka K ^a   Zgierski, Marek Z ^a  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

Ammonia dissociation on Si(100); Kinetic isotope effects; Tunneling

Indexed keywords

AMIDE; AMMONIA; DEUTERIUM; DIMER; HYDROGEN; SILICON;

ARTICLE; CALCULATION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ISOTOPE ANALYSIS; MOLECULAR MODEL; PROTON TRANSPORT; PROTON TUNNELING; ROOM TEMPERATURE; SIMULATION;

EID: 0042569645     PISSN: 14220067     EISSN: None     Source Type: Journal    
DOI: 10.3390/i4070445     Document Type: Article

References (38)

1. Zangwill, A. Physics at Surfaces, Cambridge University Press: Cambridge, 1988 and references therein.
2. Moslehi, M.M.; Saraswat, K.C. IEEE J. Solid-State Circuits 1985, 20, 26.
3. Bozso, F.; Avouris, Ph. Phys. Rev. Lett. 1986, 57, 1185; Hamers, R.P.; Bozso, F.; Avouris, Ph. Phys. Rev. Lett. 1987, 59, 2071; Bozso, F.; Avouris, Ph. Phys. Rev. B 1988, 38, 3937.
4. Bozso, F.; Avouris, Ph. Phys. Rev. Lett. 1986, 57, 1185; Hamers, R.P.; Bozso, F.; Avouris, Ph. Phys. Rev. Lett. 1987, 59, 2071; Bozso, F.; Avouris, Ph. Phys. Rev. B 1988, 38, 3937.
5. Bozso, F.; Avouris, Ph. Phys. Rev. Lett. 1986, 57, 1185; Hamers, R.P.; Bozso, F.; Avouris, Ph. Phys. Rev. Lett. 1987, 59, 2071; Bozso, F.; Avouris, Ph. Phys. Rev. B 1988, 38, 3937.
6. Hill, E.K.; Kubler, L.; Bischoff, J.L.; Bolmont, D. Phys. Rev. B 1987, 35, 5913.
7. Dresser, M.J.; Taylor, P.A.; Wallace, R.M.; Choyke, W.J.; Yates, J.T. Surf. Sci. 1989, 218, 75.
8. Johnson, A.L.; Walczak, M.M.; Medley, T.E. Langmuir 1988, 4, 277.
9. Fiujisawa, M.; Taguchi, Y.; Kuwahara, T.Y.; Onchi, M.; Nishijima, M.N. Phys. Rev. B 1989, 39, 12918.
10. Bischoff, J.L.; Lutz, F.; Bolmont, D.; Kubler, L. Surf. Sci. 1991, 248, L240.
11. Larsson, C.U.S.; Flodstrom, A.S.; Surf. Sci. 1991, 241, 353.
12. Miotto, R.; Srivastava, G.P.; Miwa, R.H.; Ferraz, A.C. J. Chem. Phys. 2001, 114, 9549.
13. Jenkins, S.J.; Srivastava, G.P.; Inkson, I.C. J. Phys.: Condens. Matter 1994, 6, 8781.
14. Bater, C.; Sanders, M.; Craig, J.H., Jr. Interface Anal. 2000, 29, 208.
15. Becke, A.D. J. Chem. Phys. 1993, 98, 5648.
16. Lee, C.; Yang, W.; Parr, R.G. Phys. Rev. B 1988, 37, 785.
17. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 206.
18. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A., Jr., Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R. Cammi,; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Baboul, A.G.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gompers, R.; Martin, 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.; Andres, J.L.; Gonzales, C.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98, Revision A.9; Gaussian: Pittsburgh, PA, 1998.
19. Siebrand, W.; Smedarchina, Z.; Zgierski, M.Z.; Fernández-Ramos, A. Int. Rev. Phys.Chem. 1999, 18, 5; Smedarchina, Z.; Fernández-Ramos, A.; Siebrand, W. J. Comp. Chem. 2001, 22, 787.
20. Siebrand, W.; Smedarchina, Z.; Zgierski, M.Z.; Fernández-Ramos, A. Int. Rev. Phys.Chem. 1999, 18, 5; Smedarchina, Z.; Fernández-Ramos, A.; Siebrand, W. J. Comp. Chem. 2001, 22, 787.
21. Smedarchina, Z.; Fernández-Ramos, A.; Zgierski, M.Z.; Siebrand, W. DOIT1.2: A Program to Calculate Thermal Rate Constants and Mode-Specific Tunneling Splittings Directly from Quantum Chemical Calculations, National Research Council of Canada.
22. Smedarchina, Z.; Siebrand, W.; Zgierski, M.Z. J. Chem. Phys. 1996, 104, 1203.
23. Fernández-Ramos, A.; Smedarchina, Z.; Siebrand, W.; Zgierski, M.Z. J. Chem. Phys. 1998, 109, 1004.
24. Smedarchina, Z.; Zgierski, M.Z.; Siebrand, W.; Kozlowski, P.M. J. Chem. Phys. 1998, 109, 1014.
25. Fernández-Ramos, A.; Smedarchina, Z.; Siebrand, W.; Zgierski, M.Z.; Rios, M.A. J. Am. Chem. Soc. 1999, 121, 6280.
26. Zgierski, M.Z.; Grabowska, A.; J. Chem. Phys. 2000, 112, 6329.
27. Fernández-Ramos, A.; Smedarchina, Z.; Zgierski, M.Z. J. Chem. Phys. 2000, 113, 2662.
28. Fernández-Ramos, A.; Smedarchina, Z.; Siebrand, W.; Zgierski, M.Z. J. Chem. Phys. 2000, 113, 9714.
29. Fernández-Ramos, A.; Smedarchina, Z.; Siebrand, W.; Zgierski, M.Z. J. Chem. Phys. 2001, 114, 7518.
30. Zgierski, M.Z.; Fernández-Ramos, A.; Grabowska, A. J. Chem. Phys. 2002, 116, 7486.
31. Benderskii, V.A.; Makarov, D.E.; Wight, C.H. Adv. Chem. Phys. 1994, 88, 1, and references therein.
32. Smedarchina, Z.; Siebrand, W.; Fernández-Ramos, A. Cui, Q. J. Am. Chem. Soc. 2003, 125, 243.
33. Cho, J.-H.; Kim, K.S. Phys. Rev. B 2000, 62, 1607.
34. Franco, N.; Avila, J.; Davila, M.E.; Asensio, M.C. Woodruff, D.P.; Schaff, O.; Fernández, V.; Schindler, K.-M.; Fritsche, S.V.; Bradshaw, A.M. Phys. Rev. Lett. 1997, 79, 673.
35. Franco, N.; Avila, J.; Davila, M.E.; Asensio, M.C.; Woodruff, D.P.; Schaff, O.; Fernández, V.; Schindler, K.-M.; Bradshaw, A.M. J. Phys.: Condens. Matter 1997, 9, 8419.
36. Fattal, E.; Radeke, M.; Reynold, G.; Carter, E. J. Phys. Chem. B 1997, 101, 8658.
37. Lee, S.-H.; Kang, M.H. Phys. Rev. B 1998, 58, 4903.
38. Widajaja, Y.; Mysinger, M.M.; Musgrave, C.B. J. Phys. Chem. B 2000, 104, 2527.