Effects of coordination number on surface ions: an ab initio study of LiF and MgO
作者： P.W. Fowler , P. Tole
DOI: 10.1016/0039-6028(88)90640-1
关键词: Electron 、 Coordination number 、 Relaxation (NMR) 、 Ab initio 、 Multipole expansion 、 Inorganic chemistry 、 Physisorption 、 Ion 、 Ideal surface 、 Chemistry 、 Molecular physics
摘要: Abstract Ab initio self-consistent field calculations are made of the electronic properties F − and O 2− anions in face, edge corner surface sites LiF MgO. The small effects coordination change on electron densities, multipole moments, polarisabilities dispersion coefficients rationalised terms competition between anisotropic electrostatic overlap interactions. Relaxation rumpling ideal produce reductions polarisability oxide ion. Consequences for physisorption potentials shell models surfaces discussed.
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