期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 7, 期 7, 页码 2262-2276出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct200266f
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资金
- DST, New Delhi [SR/NM/NS-49/2007]
- UGC, New Delhi
- CSIR, New Delhi
- German Science Foundation [SPP-1165, DIP-40100474]
Parameters for CdX, SeX, and TeX (X = H, C, N, O, S, Se, Te, and Cd) have been generated within the self-consistent-charge density-functional tight-binding (SCC-DFTB) framework. The approach has been tested against ab initio density-functional theory calculations for the relevant bulk phases, surfaces, nanowires, and small molecular systems. The SCC-DFTB approach reproduces structural, electronic, and energetic properties very well, demonstrating that the developed parameters are fully transferable among different chemical environments.
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