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Extended Hückel molecular orbital calculation of defects in LiH cluster crystals
Author(s) -
Ikeya M.,
Schwan L. O.
Publication year - 1979
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.2220910208
Subject(s) - ion , cluster (spacecraft) , linear combination of atomic orbitals , molecular orbital , ionic bonding , crystallography , hückel method , chemistry , extended hückel method , ionic crystal , atomic physics , computational chemistry , materials science , molecular physics , physics , molecule , organic chemistry , computer science , programming language
An LCAO‐matrix method (extended Hückel MO) is applied for the calculation of the intrinsic and defect properties of LiH crystals. The ionic clusters of Li + and H − involving 8, 27, and 64 ions are considered as well as the atomic clusters of Li 0 and H 0 . Defect properties of negative and positive ion vacancies, interstitials H − (H i − ) and H 0 (H i 0 ), and substitutional H 0 at the anion and cation sites (H sa 0and H sc 0 ) are discussed from the result of the calculation taking the experimental results into account.