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Volumn 113, Issue 20, 2000, Pages 9262-9267

Coherent elastic and rotationally inelastic scattering of N2, O2, and CH4 from a 10 K Cu(111) surface

Author keywords

[No Author keywords available]

Indexed keywords

COPPER; METHANE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; NITROGEN; OXIDES; PROBABILITY DISTRIBUTIONS; PULSED LASER APPLICATIONS;

EID: 0034317113     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1319519     Document Type: Article
Times cited : (12)

References (23)
  • 5
    • 0343311238 scopus 로고    scopus 로고
    • note
    • 2 is desorbed by the laser pulses a low rale of dissociation is observed presumably due to an electronic excitation mechanism.
  • 12
    • 0342876193 scopus 로고
    • Rarefied Gas Dynamics, edited by R. Camparque (Commisarat a l'Energie Atomique, Paris)
    • K. Winkelmann, in Rarefied Gas Dynamics, Proceedings of the 11th International Symposium Vol. II, edited by R. Camparque (Commisarat a l'Energie Atomique, Paris, 1979).
    • (1979) Proceedings of the 11th International Symposium , vol.2
    • Winkelmann, K.1
  • 17
    • 24644457620 scopus 로고
    • J. Harris and P. J. Feibelman, Surf. Sci. 115, L133 (1982); J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids (Wiley, New York, 1954).
    • (1982) Surf. Sci. , vol.115
    • Harris, J.1    Feibelman, P.J.2
  • 19
    • 0342876189 scopus 로고    scopus 로고
    • note
    • R was chosen so that V(z,θ) reproduces, at the classical turning point of the molecule, the anisotropy of a potential that was determined from total energy calculations, involving a lateral average over the top, bridge, and hollow sites. The calculations were performed with the plane-wave pseudopotential code DACAPO [DACAPO-1.30 of B. Hammer et al., CAMP, DTH, Lyngby, Denmark], using the generalized gradient approximation for the exchange-correlation energy. The calculational unit cell contained a slab of four layers of Cu ions with three ions in each layer, resulting in a 4.47 Å separation between the molecules. The Cu slabs were separated by a vacuum layer that was five layers thick. The ion cores were represented by ultrasoft pseudopotentials, enabling a plane wave expansion cutoff at 30 Ry, and the surface Brillouin zone was sampled by 54 k points.
  • 23
    • 0342876187 scopus 로고    scopus 로고
    • note
    • In an extension of the work presented here, we plan to incorporate the effect of phonon losses in the calculations via a phenomenological optical potential.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.