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Quantum chemistry of quantum size-effects in semiconductors: Small clusters electronic structure calculations

✍ Scribed by V. S. Gurin

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 141 KB
Volume: 71
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)71:4<337::aid-qua6>3.0.co;2-q

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✦ Synopsis

Ab initio RHF SCF calculations are used for some small clusters M X ,

x y where M s Cd, Ag; X s S, I; and x, y F 7. Variation of electronic structure with size for some clusters with the bulklike tetrahedral coordination and with the lower symmetry allows one to predict their possible geometries which are compared with experimental Ž data on the existence of the clusters. The chemical-bonding factor the chemical nature of . bounded atoms, coordination number for metal and nonmetal atoms, hybridization, etc. is of more importance for properties of the clusters than is the familiar quantum confinement effect of semiconductor clusters. The essential difference in regularities of small cluster formation is analyzed for CdS-and AgI-based structures.

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