期刊
APPLIED SURFACE SCIENCE
卷 267, 期 -, 页码 173-176出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2012.09.141
关键词
van der Waals interaction; Electronic structures; Carbon related systems; First principle calculations
类别
资金
- Research and Development for Next-generation Information Ministry of Education, Culture, Sports, Science and Technology (MEXT)
Contribution of the van der Waals term in the electron densities and the band structures of covalent bonding one-dimensional networks are studied. Calculations are performed with self-consistently implemented nonlocal van der Waals density functional (vdW-DF) into a first principle program. Results indicate that the contribution of the van der Waals term on band structures qualitatively depends on the bonding types, whether pi orbitals are included or not in calculated systems. (C) 2012 Elsevier B. V. All rights reserved.
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