Theoretical studies of one-dimensional C36 coplanar polymers

被引：23

作者：

Bai, Hongcun ^{[1
]}

Ai, Yafan ^{[1
]}

Huang, Yuanhe ^{[1
]}

机构：

[1] Beijing Normal Univ, Coll Chem, Beijing 100875, Peoples R China

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2011年 / 248卷 / 04期

基金：

中国国家自然科学基金;

关键词：

charge carriers; electronic structure; nanostructures; polymers; Young's modulus; CARBON NANOTUBES; ELECTRONIC-PROPERTIES; FULLERENES; MOBILITY; NANOPEAPODS; STABILITY; DENSITY; CHAINS; CAGES;

D O I：

10.1002/pssb.201046305

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 [凝聚态物理];

摘要：

The structures and electronic, elastic and transport properties of the one-dimensional coplanar polymers constructed by sharing pentagons or hexagons of C-36 cages are investigated using a self-consistent field crystal orbital method based on density functional theory. It is found that these C-36 coplanar polymers are all energetically favourable. The stability of the coplanar polymers is related to the atomic positions in the coalescent region and the size of retained aromatic domains. They are softer than carbon nanotubes due to the smaller Young's moduli. The calculated band structures show that these coplanar polymers can be a metal or a semiconductor. Moreover, the mobility of charge carriers is also calculated based on the deformation potential approach. (c) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：969 / 973

页数：5

共 34 条

[1]

Weighted HOMO-LUMO energy separation as an index of kinetic stability for fullerenes [J].