Study of the sticking of a hydrogen atom on a graphite surface using a mixed classical-quantum dynamics method

Journal of Chemical Physics

Volumn 133, Issue 4, 2010, Pages

  Morisset, S ^a   Ferro, Y ^a   Allouche, A ^a  

^a CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL-QUANTUM; COLLISION DYNAMICS; GRAPHITE SURFACES; HYDROGEN ATOMS; HYDROGEN KINETICS; PHONON BANDS; PHONON MODE; QUANTUM WAVE PACKETS; STICKING PROBABILITY; SURFACE MOTIONS; SURFACE TEMPERATURES; VIBRATIONAL DEGREES OF FREEDOM;

ATMOSPHERIC TEMPERATURE; CHEMISORPTION; GRAPHITE; PHONONS; PROBABILITY; QUANTUM THEORY; SURFACE PROPERTIES;

HYDROGEN;

EID: 77955666633     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3463001     Document Type: Article

References (35)

1. G. D. Billing and N. Markovic, Chem. Phys. CMPHC2 0301-0104 209, 377 (1996). 10.1016/0301-0104(96)00098-5
2. R. Kapral and G. J. Ciccotti, Chem. Phys. CMPHC2 0301-0104 110, 8919 (1999).
3. N. Marković and A. Bäck, J. Phys. Chem. A JPCAFH 1089-5639 108, 8765 (2004). 10.1021/jp049138k
4. V. A. Ermoshin, A. K. Kazansky, and V. Engel, Chem. Phys. Lett. CHPLBC 0009-2614 302, 20 (1999). 10.1016/S0009-2614(99)00086-X
5. G. D. Billing, Chem. Phys. Lett. CHPLBC 0009-2614 30, 391 (1975). 10.1016/0009-2614(75)80014-5
6. G. D. Billing, Chem. Phys. CMPHC2 0301-0104 70, 223 (1982). 10.1016/0301-0104(82)88091-9
7. G. D. Billing, Chem. Phys. CMPHC2 0301-0104 74, 143 (1983). 10.1016/0301-0104(83)80017-2
8. S. Adhikari and G. D. Billing, J. Chem. Phys. JCPSA6 0021-9606 112, 3884 (2000). 10.1063/1.480536
9. R. Kapral, J. Phys. Chem. A JPCAFH 1089-5639 105, 2885 (2001). 10.1021/jp0037899
10. R. Kapral, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 57, 129 (2006). 10.1146/annurev.physchem.57.032905.104702
11. B. Jackson, J. Chem. Phys. JCPSA6 0021-9606 94, 5126 (1991). 10.1063/1.460550
12. B. Jackson, J. Chem. Phys. JCPSA6 0021-9606 88, 1383 (1988). 10.1063/1.454210
13. B. Jackson, J. Chem. Phys. JCPSA6 0021-9606 89, 2473 (1988). 10.1063/1.455041
14. B. Jackson, J. Chem. Phys. JCPSA6 0021-9606 97, 6792 (1992). 10.1063/1.463632
15. V. Bortolani, A. Franchini, N. Garcia, F. Nizzoli, and G. Santoro, Phys. Rev. B PLRBAQ 0556-2805 28, 7358 (1983). 10.1103/PhysRevB.28.7358
16. X. W. Sha, B. Jackson, and D. Lemoine, J. Chem. Phys. JCPSA6 0021-9606 116, 7158 (2002). 10.1063/1.1463399
17. L. Jeloaica and V. Sidis, Chem. Phys. Lett. CHPLBC 0009-2614 300, 157 (1999). 10.1016/S0009-2614(98)01337-2
18. Y. Ferro, F. Marinelli, A. Jelea, and A. Allouche, J. Chem. Phys. JCPSA6 0021-9606 120, 11882 (2004). 10.1063/1.1738636
19. C. Brosset and H. J. Khodja, J. Nucl. Mater. JNUMAM 0022-3115 337-339, 664 (2005). 10.1016/j.jnucmat.2004.10.045
20. H. Atsumi, J. Nucl. Mater. JNUMAM 0022-3115 313-316, 543 (2003). 10.1016/S0022-3115(02)01464-2
21. C. Brosset and A. Allouche, L'Actualit́ Chimique 289, 5 (2005).
22. T. Zecho, A. Güttler, X. Sha, B. Jackson, and J. Kuppers, J. Chem. Phys. JCPSA6 0021-9606 117, 8486 (2002). 10.1063/1.1511729
23. X. Sha, B. Jackson, D. Lemoine, and B. Lepetit, J. Chem. Phys. JCPSA6 0021-9606 122, 014709 (2005). 10.1063/1.1827601
24. J. Kerwin, X. Sha, and B. Jackson, J. Phys. Chem. B JPCBFK 1089-5647 110, 18811 (2006). 10.1021/jp057136+
25. S. Morisset and A. Allouche, J. Chem. Phys. JCPSA6 0021-9606 129, 024509 (2008). 10.1063/1.2952685
26. S. Morisset, Y. Ferro, and A. Allouche, Chem. Phys. Lett. CHPLBC 0009-2614 477, 225 (2009). 10.1016/j.cplett.2009.06.082
27. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes in Fortran (Cambridge University Press, Cambridge, 1989).
28. T. Takayanagi, Chem. Phys. CMPHC2 0301-0104 308, 211 (2005). 10.1016/j.chemphys.2003.09.009
29. C. Leforestier and R. E. Wyatt, J. Chem. Phys. JCPSA6 0021-9606 78, 2334 (1983). 10.1063/1.445033
30. D. Neuhasuer and M. Baer, J. Chem. Phys. JCPSA6 0021-9606 90, 4351 (1989). 10.1063/1.456646
31. C. Leforestier, R. H. Bisseling, C. Cerjan, M. D. Feit, R. Friesner, A. Guldberg, A. Hammerich, G. Jolicard, W. Kerrlein, H. -D. Meyer, N. Lip-Kin, O. Roncero, and R. Kosloff, J. Comput. Phys. JCTPAH 0021-9991 94, 59 (1991). 10.1016/0021-9991(91)90137-A
32. D. A. McQuarrie, Statistical Mechanics (University Science Books, Sausalito, CA, 2000).
33. G. D. Billing, Dynamics of Molecule Surface Interactions (Wiley, New York, 2000).
34. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter JCOMEL 0953-8984 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
35. J. Kerwin and B. Jackson, J. Chem. Phys. JCPSA6 0021-9606 128, 084702 (2008). 10.1063/1.2868771