Quantum-Chemical Study of Phosphorus Effect on Properties of Small Silicon Clusters

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Keywords

Keywords: Quantum-Chemistry; DFT=B3LYP; Silicon-phosphorus cluster; Structure; Doping; Embedded cluster.

How to Cite

Adnan Kodlaa*. (2021). Quantum-Chemical Study of Phosphorus Effect on Properties of Small Silicon Clusters. Jordan Journal of Chemistry (JJC), 4(2), 143-154. Retrieved from https://jjc.yu.edu.jo/index.php/jjc/article/view/483 (Original work published May 28, 2009)

Abstract

Abstract

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)].

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