Structural and electronic properties of pentagon-heptagon pair defects in carbon

2019-10-10 11:53:23

electronic defects properties pair nanotubes

责任者: Charlier, J.-C.;Ebbesen, T.W.;Lambin, Ph. 单位: Unite de Physico-Chimie et de Phys. des Mater., Univ. Catholique de Louvain, Belgium 来源出处: Physical Review B (Condensed Matter)(Phys. Rev. B, Condens. Matter (USA)),1996/04/15,53(16):11108-13 摘要: General features of the energetics and electronic states of carbon nanotubes, containing pentagon-heptagon pair (5/7) topological defects in the hexagonal network of the zigzag configuration, are investigated within simple tight-binding models. This 5/7 pair defect on the nanotube structure is not only responsible for a change in nanotube diameter, but also governs the electronic behavior around the Fermi level. Furthermore, nanotubes having different helicities and different electronic properties can be connected using such a pair. Various configurations including one, two, and three 5/7 pairs are explored in order to understand the influence of several defects on the electronic properties of the system. Topological aspects associated with the presence of 5/7 pair defects in armchair and chiral nanotubes are also discussed 关键词: carbon;chirality;crystal defects;defect states;Fermi level;nanostructured materials;tight-binding calculations;structural properties;electronic properties;pentagon-heptagon pair defects;electronic states;topological defects;hexagonal network;zigzag configuration;tight-binding models;nanotube diameter;nanotube structure;Fermi level;helicities;5/7 pair defects;armchair nanotubes;chiral nanotubes;C