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Quantum chemistry of quantum size‐effects in semiconductors: Small clusters electronic structure calculations
Author(s) -
Gurin V. S.
Publication year - 1999
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/(sici)1097-461x(1999)71:4<337::aid-qua6>3.0.co;2-q
Subject(s) - cluster (spacecraft) , chemistry , tetrahedron , quantum chemistry , electronic structure , quantum chemical , nonmetal , ab initio , semiconductor , chemical physics , ab initio quantum chemistry methods , cluster size , molecular physics , computational chemistry , atomic physics , metal , crystallography , molecule , physics , crystal structure , quantum mechanics , supramolecular chemistry , organic chemistry , computer science , programming language
Ab initio RHF SCF calculations are used for some small clusters M x X y , where M=Cd, Ag; X=S, I; and x , y ≤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 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. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 71: 337–341, 1999