Structure and Properties of Semiconductor Microclusters GanPn(n=1-4): A First Principle Study

(整期优先)网络出版时间:2004-05-15
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ThepossiblegeometricalstructuresandrelativestabilitiesofsemiconductormicroclustersGa.P.(n=1-4)werestudiedbyvirtueofdensityfunctionalcalculationswithgeneralizedgradientapproximation(B3LYP).ForthemoststableisomersofGa,,P.(n=1-4)clusters,theelectronicstructure,vibrationalproperties.dipolemoment,polarizabilityandionizationpotentialwereanalyzedbymeansofHF.MP2.CISDandB3LYPmethodswithdifferentbasissets.