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Title: Quantum-Chemical Study of Phosphorus Effect on Properties of Small Silicon Clusters
Authors: Adnan Kodlaa
Issue Date: 1983
Publisher: Deanship of Research and Graduate Studies , Yarmouk University, Irbid , Jordan
Description: This study has investigated phosphorus effect on the properties of small silicon clusters through the determination of optimized molecular structures, fragmentation energies, dissociation energies, energy gaps between the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals, and formation energies of the pure clusters SiN and doped clusters with a single phosphorus atom SiN-1P (N ? 13) by means of hybrid density functional theory (DFT=B3LYP) method. The basis sets used in this work split-valence with double-z plus polarization quality with additional diffuse functions, denoted [ 6-31++G(3d)].
Appears in Collections:Journal of Chemistry

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