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MNDO Calculation on Molecular Clusters Chosen to Model the Bonding of Oxygen in Silicon
Author(s) -
Ying Xie,
Snyder L.,
Sahu S. N.,
Corbett J. W.
Publication year - 1985
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.2221300134
Subject(s) - mndo , chemistry , ab initio , silicon , diatomic molecule , lone pair , oxygen , computational chemistry , crystallography , molecule , organic chemistry
MNDO (Modified Neglect of Diatomic Overlap) method cluster computations are carried out in studies of the bonding state and behavior of oxygen in a silicon lattice. These studies are compared with similar ab‐initio work. The MNDO studies find the most stable bonding state for oxygen to be a pyramidal ylid structure. The mixing of 3s with 3p orbitals in the lone pair of the trivalent silicon in the pyramidal ylid is believed to stabilize this structure. This point remains to be explored in ab‐initio computations where C 2v symmetry is assumed. Since these MNDO calculations find the observed puckered bond‐centered interstitial oxygen configuration to be less stable than the pyramidal ylid structure, it is concluded that the present MNDO parameters may not be optimum for silicon.