Physisorption energies: Influence of surface structure

Surface Science

Volumn 360, Issue 1-3, 1996, Pages

  Andersson, S ^a   Persson, M ^a   Harris, J ^b  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

^b ACCELRYS INC   (United States)

Author keywords

Aluminum; Copper; Density functional calculations; Hydrogen; Low index single crystal surfaces; Molecule solid scattering and diffraction elastic; Physical adsorption

Indexed keywords

ALUMINUM; CARRIER CONCENTRATION; COMPUTATIONAL METHODS; COPPER; CRYSTAL ORIENTATION; DEUTERIUM; ELECTRON ENERGY LEVELS; HYDROGEN; MATHEMATICAL MODELS; PROBABILITY DENSITY FUNCTION; SINGLE CRYSTALS;

DENSITY FUNCTIONAL CALCULATIONS; LOW INDEX SINGLE CRYSTAL SURFACES; MOLECULE SOLID DIFFRACTION; MOLECULE SOLID SCATTERING; PHYSICAL ADSORPTION; PHYSISORPTION ENERGIES; POTENTIAL WELL DEPTHS;

SURFACE STRUCTURE;

EID: 0030195791     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/0039-6028(96)00733-9     Document Type: Article

References (20)

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15. The charge densities and work functions are well-converged by representing only the four outermost surface ion-core layers of the truncated crystal by pseudopotentials, and the remaining bulk layers by a uniform positive background. A simple Wigner parametrization has been used for the exchange-correlation potential.
16. The first (second) plane was shifted inwards (outwards) by 8.5% (5.0%). See J.N. Andersen, H.B. Nielsen, L. Petersen and D.L. Adams, J. Phys. C 17 (1984) 173; J.R. Noonan and H.L. Davies, Phys. Rev. B 29 (1984) 4349.
17. The first (second) plane was shifted inwards (outwards) by 8.5% (5.0%). See J.N. Andersen, H.B. Nielsen, L. Petersen and D.L. Adams, J. Phys. C 17 (1984) 173; J.R. Noonan and H.L. Davies, Phys. Rev. B 29 (1984) 4349.
18. cl = -0.7, -2.6 and -5.4eV for the truncated (111), (100) and (110) faces, respectively) created by the electrostatic fields from the surface ion-cores. These fields are screened by the metal electrons, resulting in a total surface dipole layer and work-function that varies within only a few tenths of an eV between the different faces. The corresponding screening charges are then strongly face-dependent, and explain the calculated trend of n(z) close to the surface.
19. 0 for the (111), (100) and (110) faces, respectively.
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