Methods for calculating the desorption rate of molecules from a surface at non-zero coverage: Water on MgO(0 0 1)

Surface Science

Volumn 603, Issue 14, 2009, Pages 2171-2178

  Fox, H ^a   Gillan, M J ^a   Horsfield, A P ^b  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

Adsorption isotherms; Construction and use of effective interatomic interactions; Equilibrium thermodynamics and statistical mechanics; Magnesium oxide; Molecular dynamics; Temperature programmed desorption

Indexed keywords

ADSORBED MOLECULES; CONSTRUCTION AND USE OF EFFECTIVE INTERATOMIC INTERACTIONS; CRITICAL TEMPERATURES; DESORPTION RATE; EQUILIBRIUM THERMODYNAMICS AND STATISTICAL MECHANICS; INTERACTION MODEL; ISOLATED MOLECULES; MAGNESIUM OXIDE; POTENTIAL OF MEAN FORCE; SIMULATION TIME; STATISTICAL ACCURACY; WATER MOLECULE;

ACTIVATION ENERGY; ADSORPTION; ADSORPTION ISOTHERMS; ATMOSPHERIC TEMPERATURE; DYNAMICS; MAGNESIUM; MAGNESIUM PRINTING PLATES; MOLECULAR DYNAMICS; MOLECULES; PHASE SEPARATION; STATISTICAL MECHANICS; THERMODYNAMIC STABILITY; THERMODYNAMICS;

TEMPERATURE PROGRAMMED DESORPTION;

EID: 66249126858     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2009.04.015     Document Type: Article

References (34)

1. Fox H., Horsfield A., and Gillan M.J. Surf. Sci. 601 (2007) 5061
2. Alfè D., and Gillan M.J. J. Phys.: Condens. Matter 18 (2006) L451
3. Alfè D., and Gillan M.J. J. Chem. Phys. 127 (2007) 114709
4. Redhead P.A. Vacuum 12 (1962) 203
5. King D. Surf. Sci. 47 (1975) 384
6. Masel R.I. Principles of Adsorption and Reaction on Solids Surfaces (1996), Wiley, New York (Chapter 4)
7. Bennett C.H. In: Burton J.J., and Nowick A.S. (Eds). Diffusion in Solids: Recent Develpments (1975), Academic, New York
8. Chandler D. J. Chem. Phys. 68 (1978) 2959
9. Gillan M.J., Harding J.H., and Tarento R.-J. J. Phys. C: Solid State Phys. 20 (1987) 2331
10. Voter A.F., Montalenti F., and Germann R.C. Ann. Rev. Mater. Res. 32 (2002) 321
11. Bolhuis P.G., Chandler D., Dellago C., and Geissler P.L. Ann. Rev. Phys. Chem. 53 (2002) 291
12. Iannuzzi M., Laio A., and Parrinello M. Phys. Rev. Lett. 90 (2003) 238302
13. Ciccotti G., and Ferrario M. Mol. Simulat. 30 (2004) 807
14. Allen R.J., Frenkel D., and ten Wolde P.R. J. Chem. Phys. 124 (2006) 024102
15. Grimmelmann E., Tully J., and Helfand E. J. Chem. Phys. 74 (1981) 5300
16. Becker K., and Fichthorn K. J. Chem. Phys. 125 (2006) 184706
17. Fichthorn K., and Miron R. Phys. Rev. Lett. 89 (2002) 196103
18. Refson K., Wogelius R.A., Fraser D.G., Payne M.C., Lee M.H., and Milman V. Phys. Rev. B 52 (1995) 10823
19. Langel W., and Parrinello M. J. Chem. Phys. 103 (1995) 3240
20. McCarthy M., Schenter G., Scamehorn C., and Nicholas J. J. Phys. Chem. 100 (1996) 13989
21. Colle R., and Salvetti D. Theor. Chim. Acta 37 (1975) 329
22. Giordano L., Goniakowski J., and Suzanne J. Phys. Rev. Lett. 81 (1998) 1271
23. Odelius M. Phys. Rev. Lett. 82 (1999) 3919
24. Giordano L., Goniakowski J., and Susanne J. Phys. Rev. B 62 (2000) 15406
25. Kim Y., Lynden-Bell R., Alavi A., Stulz J., and Goodman D. Chem. Phys. Lett. 352 (2002) 318
26. Yu Y., Guo Q., Liu S., Wang E., and Moller P. Phys. Rev. B 68 (2003) 115414
27. Stirniman M., Huang C., Scott Smith R., Joyce S., and Kay B. J. Chem. Phys. 105 (1996) 1295
28. Xu C., and Goodman D. Chem. Phys. Lett. 265 (1997) 341
29. W. Smith, T.R. Forester, I.T. Todorov, The DL_POLY User Manual, STFC Daresbury Laboratory, 2008.
30. Lewis G., and Catlow C. J. Phys. C: Solid State Phys. 18 (1985) 1149
31. Nosé S. J. Chem. Phys. 81 (1984) 511
32. Berweger C.D., van Gunsteren W.F., and Müller-Plathe F. Chem. Phys. Lett. 232 (1995) 429
33. Ferry D., Glebov A., Senz V., Suzanne J., Toennies J., and Weiss H. J. Chem. Phys. 105 (1996) 1697
34. B. Li, A. Michaelides, M. Scheffler, unpublished.