期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 8, 期 3, 页码 1153-1163出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct200722n
关键词
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资金
- University of Bremen [ZF 01/120/06]
- DFG [KU 2347/2-1]
- Ministry of Education, Science and Technology through the National Research Foundation of Korea [R31-10100]
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.
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