Modeling Carbon Nanostructures with the Self-Consistent Charge Density-Functional Tight-Binding Method: Vibrational Spectra and Electronic Structure of C₂₈, C₆₀, and C₇₀
Journal Article
·
· Journal of Chemical Physics, 125(21):Art. No. 214706
The self-consistent charge density-functional tight-binding (SCC-DFTB) method is employed for studying various molecular properties of small fullerenes: C₂₈, C₆₀, and C₇₀. The computed optimized bond distances, vibrational infrared and Raman spectra, vibrational densities of states, and electronic densities of states are compared with experiment (where available) and density functional theory (DFT) calculations using various basis sets. The presented DFT benchmark calculations using the correlation-consistent polarized valence triple zeta (cc-pVTZ) basis set of Dunning are at present the most extensive calculations on harmonic frequencies of these species. Possible limitations of the SCC-DFTB method for the prediction of molecular vibrational and optical properties are discussed. The presented results suggest that SCC-DFTB is a computationally feasible and reliable method for predicting vibrational and electronic properties of such carbon nanostructures comparable in accuracy with small to medium size basis set DFT calculations at the computational cost of standard semiempirical methods.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 900927
- Report Number(s):
- PNNL-SA-50919; 3564a; KP1704020
- Journal Information:
- Journal of Chemical Physics, 125(21):Art. No. 214706, Journal Name: Journal of Chemical Physics, 125(21):Art. No. 214706 Journal Issue: 21 Vol. 125; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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