Geometries and electronic structures of phosphorous-doped silicon fullerenes: A DFT study |
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Authors: | Fabio Pichierri Vijay Kumar |
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Affiliation: | aG-COE Laboratory, Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, Aoba-yama 6-6-07, Sendai 980-8579, Japan;bDr. Vijay Kumar Foundation, 1969 Sector 4, Gurgaon 122001, Haryana, India |
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Abstract: | Using density functional theory (DFT) calculations, we investigate the specie obtained from the stepwise on-cage P-doping of the silicon fullerene Si20H20. It is found that P-doping decreases the HOMO–LUMO energy gap of the fullerene and could be used to tailor its optical properties. Pairing of P atoms within the fullerene’s cage is not favored owing to the repulsion between the phosphorous lone-pairs and the preference for Si–P bond formation. Replacing all the SiH moieties with P affords the dodecahedral P20 fullerene. The fully oxidized P20O20 species is characterized by exceptionally high ionization potential (10.73 eV) and large electron affinity (6.71 eV). |
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Keywords: | Silicon and phosphorous fullerenes Molecular clusters DFT Quantum chemistry |
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