Investigating pristine and carbon-decorated silicon nanocones: DFT studies

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• Properties of silicon nanocones are investigated.
• Different atomic properties are observed in pristine and decorated silicon nanocones.
• Similar molecular properties are observed in pristine and decorated silicon nanocones.

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.