Van der Waals Effects on semiconductor clusters (pages 1919–1927)
Haisheng Li, Weiguang Chen, Xiaoyu Han, Liben Li, Qiang Sun, Zhengxiao Guo and Yu Jia
Article first published online: 12 AUG 2015 | DOI: 10.1002/jcc.24028
The charge density of two Ge20 clusters along the bonds in normalized scale (with the bond center at zero), as well as the bond lengths, are shown. Different symbols and colors represent different bonds and methods, respectively. The vdW effects strengthen the covalent bond from different units more strikingly than that in a single unit. PBE-TS+SCS method may properly describe the vdW effects on semiconductor clusters.