Silva Júnio C F, Dos Santos José D, Taft Carlton A, Martins João B L, Longo Elson
Universidade Estadual de Goiás (UEG), Anápolis, Br 153 Quadra Área, Km 99, Anápolis, Goiás, Brazil.
Centro Brasileiro de Pesquisas Físicas (CBPF), Rua Dr. Xavier Sigaud, 150, Rio de Janeiro, 22290-80, Brazil.
J Mol Model. 2017 Jul;23(7):204. doi: 10.1007/s00894-017-3371-3. Epub 2017 Jun 16.
This work presents a theoretical study of gallium arsenide (GaAs) nanotubes obtained from the (100), (110) and (111) crystal planes of zincblende structure in order to evaluate the electronic properties. The DFT/B3LYP/6-31G method was used to predict structures and stabilities. It was found that nanotubes from the (110) crystal plane tended to be the most stable. The results for average diameter and bond length obtained for optimized nanotube geometries show that nanotubes constructed from the (100) plane have a hyperbolic format, while (110) or (111) nanotubes have a conical format. This difference in relation to geometry introduces regions with different charge concentrations along the tube. From the calculated values for the gap it follows that increasing the number of atoms per layer causes a displacement of the frontier orbitals with a reduction in the gap, yielding characteristics of a semiconductor material.
这项工作对从闪锌矿结构的（100）、（110）和（111）晶面获得的砷化镓（GaAs）纳米管进行了理论研究，以评估其电子特性。采用DFT/B3LYP/6 - 31G方法预测结构和稳定性。发现来自（110）晶面的纳米管往往最稳定。优化后的纳米管几何结构的平均直径和键长结果表明，由（100）面构建的纳米管呈双曲线形状，而（110）或（111）纳米管呈圆锥形。这种几何形状的差异导致沿管存在不同电荷浓度的区域。从计算出的能隙值可知，每层原子数的增加会导致前沿轨道的位移以及能隙的减小，从而产生半导体材料的特性。
