Grundkoetter-Stock, Bernhard and Bezugly, Viktor and Kunstmann, Jens and Cuniberti, Gianaurelio and Frauenheim, Thomas and Niehaus, Thomas A. (2012) SCC-DFTB Parametrization for Boron and Boranes. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (3). pp. 1153-1163. ISSN 1549-9618, 1549-9626
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We present the results of our recent parametrization of the boron boron and boron, hydrogen interactions for the self-consistent charge density-functional-based tight-binding (SCC-DFTB) method. To evaluate the performance, we compare SCC-DFTB to full density functional theory (DFT) and wave-function-based semiempirical methods (AM1 and MNDO). Since the advantages of SCC-DFTB emerge especially for large systems, we calculated molecular systems of boranes and pure boron nanostructures. Computed bond lengths, bond angles, and vibrational frequencies are close to DFT predictions. We find that the proposed parametrization provides a transferable and balanced description of both finite and periodic systems.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DENSITY-FUNCTIONAL THEORY; AB-INITIO; BARE BORON; RHOMBOHEDRAL BORON; COMPLEX MATERIALS; CRYSTAL-STRUCTURE; ELEMENTAL BORON; CLUSTERS; NANOTUBES; TRANSITION; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Thomas Niehaus |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 19 May 2020 04:30 |
| Last Modified: | 19 May 2020 04:30 |
| URI: | https://pred.uni-regensburg.de/id/eprint/19126 |
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