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Quantum chemical calculations of silicon clusters in silicon dioxide and point defects in β‐cristobalite
Author(s) -
Gadiyak G. V.,
Korolenko I. V.,
Morokov Yu. N.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560380220
Subject(s) - cristobalite , silicon , silicon dioxide , crystallographic defect , recursion (computer science) , materials science , chemical physics , point (geometry) , spheres , computational chemistry , molecular physics , chemistry , crystallography , physics , metallurgy , mathematics , geometry , quartz , algorithm , astronomy
A local electronic‐state density in β‐cristobalite in the empirical tight‐binding approximation has been calculated by the recursion method. In particular, silicon clusters have been considered in β‐cristobalite containing up to three coordination spheres of silicon atoms.