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Mott–littleton calculations on defects in α‐quartz
Author(s) -
Sim Fiona,
Catlow C. R. A.
Publication year - 2009
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.560360868
Subject(s) - quartz , aluminium , electron , materials science , molecular physics , atomic physics , chemistry , physics , nuclear physics , metallurgy
This paper contains a detailed analysis of the results of Mott–Littleton calculations on defects associated with radiation damage in α‐quartz. These results include defect geometries, binding energies, and vibrational frequencies calculated for some H + containing centers. Comparison is made with available experimental data for those aluminium centers which are compensated by electron–holes and H + .