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Quantum mechanical ab initio calculations of the surface structure of crystalline lithium hydride
Author(s) -
Schulz W.,
Gründler W.
Publication year - 1976
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220780117
Subject(s) - lithium hydride , lithium (medication) , hydride , ion , halide , alkali metal , ab initio , chemistry , surface (topology) , ab initio quantum chemistry methods , atomic physics , computational chemistry , materials science , inorganic chemistry , crystallography , molecule , geometry , physics , organic chemistry , hydrogen , medicine , mathematics , ionic bonding , endocrinology
The structure of the (100) and (110) surface of crystalline lithium hydride is calculated by the FSGO pair‐potential approximation. An outward displacement of the hydride ions and an inward displacement of the lithium ions relative to the ideal surface is determined in the case of the (100) surface. Also an alternating arrangement of the particles of the first and second surface layer is noticed. An inward displacement takes place not only for the lithium ions but also for the hydride ions in the case of the (110) surface. The surface energies and the ratio of the surface energies of the (110) and (100) surface are calculated in good agreement with semi‐empirical values of alkali halide crystals.