کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5363489 | 1503696 | 2013 | 4 صفحه PDF | دانلود رایگان |
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 Ï orbitals are included or not in calculated systems.
⺠Contribution of van der Waals (vdW) interaction on polymer systems are analyzed. ⺠Two methods, GGA and vdW density functional (vdW-DF), are compared. ⺠vdW-DF is self-consistently implemented into ab initio program to analyze electronic structures. ⺠Contributions of vdW term qualitatively differ depending on the bonding structure.
Journal: Applied Surface Science - Volume 267, 15 February 2013, Pages 173-176