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• W1973243907 abstract "Electronic and structural properties of pristine and carbon-decorated (C-decorated) models of a representative silicon (Si) nanocone with 240° disclination angle have been investigated through density functional (DFT) theory calculations. Stabilized structures, dipole moments, energy gaps, binding energies, optimized bond lengths, and chemical shifts have been evaluated for both models. The results indicated that the molecular properties of C-decorated model could be meaningfully different from the pristine nanocone. The values of dipole moment and energy gap are increased in the C-decorated model and a better value of binding energy was obtained for this model. However, the values of Si–Si bond lengths are remained unchanged. Moreover, the values of chemical shifts revealed different chemical environments for both models of the Si nanocone. The C atoms could employ an electric field on the Si atoms, which made their chemical shifts go to lower or upper fields regarding to the pristine nanocone." @default.
• W1973243907 created "2016-06-24" @default.
• W1973243907 creator A5084498970 @default.
• W1973243907 date "2013-06-01" @default.
• W1973243907 modified "2023-10-16" @default.
• W1973243907 title "Investigating pristine and carbon-decorated silicon nanocones: DFT studies" @default.
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• W1973243907 doi "https://doi.org/10.1016/j.spmi.2013.03.007" @default.
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