点击次数：

论文类型： 期刊论文

发表时间： 2011-11-01

发表刊物： CARBON

收录刊物： Scopus、SCIE、EI

卷号： 49

期号： 13

页面范围： 4518-4523

ISSN号： 0008-6223

摘要： Based on armchair carbon nanotubes (CNTs), we construct the structural models of symmetric armchair carbon nanotori of different tubular/radial diameters. Tight-binding (TB) calculations show that the energetic stabilities of these carbon nanotori rely on their symmetries and tubular diameters closely. Density functional theory (DFT) calculations on a carbon nanotorus with substitutional B/N doping reveal that B(N) dopant prefers to occupy heptagonal (pentagonal) sites in order to form a steady six it-electrons orbital. After B/N doping, the electron density of states (DOSs) near the Fermi energy are notablely enhanced. The pristine and doped carbon nanotori with diverse geometric and electronic properties provide new opportunities in the applications of nanotechnology. (C) 2011 Elsevier Ltd. All rights reserved.