Martín-Martínez Francisco J, Melchor Santiago, Dobado José A
Grupo de Modelización y Diseño Molecular, Departamento de Química Orgánica, Facultad de Ciencias, Universidad de Granada, 18071, Granada, Spain.
Org Lett. 2008 May 15;10(10):1991-4. doi: 10.1021/ol800587s. Epub 2008 Apr 23.
Geometrical patterns on armchair nanotubes and their dependence on length (up to 10 nm) have been studied using first-principles methods. The results indicate that finite nanotubes do not show a uniform bond structure. The previous structural classification of armchair nanotubes in Clar, Kekule, and incomplete-Clar types becomes unified with lengthening, not in a bond-uniform structure, as PBC models report, but into an alternated sequence of Clar and Kekule domains in all cases, with possible mechanical and electronic consequences.
已使用第一性原理方法研究了扶手椅型纳米管上的几何图案及其对长度（最长达10纳米）的依赖性。结果表明，有限长度的纳米管不具有均匀的键结构。扶手椅型纳米管先前在Clar型、凯库勒型和不完全Clar型中的结构分类随着长度增加而统一，并非如周期性边界条件（PBC）模型所报告的那样形成键均匀结构，而是在所有情况下都形成Clar域和凯库勒域的交替序列，这可能会对力学和电学产生影响。
