%A LIU Zhi-Feng, ZHU Heng-Jiang, CHEN Hang, LIU Li-Ren
%T Structures, Stabilities and Electronic Properties of InAs Tubelike Clusters and Single-Walled InAs Nanotubes
%0 Journal Article
%D 2011
%J Acta Phys. -Chim. Sin.
%R 10.3866/PKU.WHXB20110911
%P 2079-2087
%V 27
%N 09
%U {http://www.whxb.pku.edu.cn/CN/abstract/article_27664.shtml}
%8 2011-08-26
%X The geometric structures, stabilities, and electronic properties of In_{n}As_{n} tubelike clusters at up to *n*=90 and single-walled InAs nanotubes (InAsNTs) were studied by density functional theory (DFT) calculations. The lowest-energy structures and electronic properties of the small In_{n}As_{n} (*n*=1-3) clusters are consistent with those found in earlier studies. A family of stable tubelike structures with In-As alternating arrangement was observed when *n*≥4 and their structural units (four-membered rings and sixmembered rings) obey the general developing formula. The average binding energies of the clusters show that the tubelike cluster with eight atoms in the cross section is the most stable cluster. The sizedependent properties of the frontier molecular orbital surfaces explain why we can successfully obtain long and stable tubelike clusters. They also illustrate the reason why InAsNTs can be synthesized experimentally. We also found that the single-walled InAsNTs can be prepared by the proper assembly of tubelike clusters to form semiconductors with large bandgap.