Structure and electronic properties of deformed single-walled carbon nanotubes: quantum calculations

被引：0
作者：
Somphob Thompho
Oraphan Saengsawang
Thanyada Rungrotmongkol
Nawee Kungwan
Supot Hannongbua
机构：
[1] Chulalongkorn University,Computational Chemistry Unit Cell, Department of Chemistry, Faculty of Science
[2] PTT Public Company Limited,Biocatalyst and Environmental Biotechnology Research unit, Department of Biochemistry, Faculty of Science
[3] Chulalongkorn University,Ph.D. Program in Bioinformatics and Computational Biology, Faculty of Science
[4] Chulalongkorn University,Department of Chemistry, Faculty of Science
[5] Chiang Mai University,undefined
来源：
Structural Chemistry | 2018年 / 29卷
关键词：
Carbon nanotube; Band gap; Deformation; SWCNT;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The electronic properties of single-walled carbon nanotubes (SWCNTs) can be modified by deforming their structure under high pressure. The aim of this study was to use quantum calculations to investigate one such property, the energy band gap, in relation to molecular structures of armchair and zigzag SWCNTs of various sizes and shapes deformed by applied forces. To model the increase in pressure, the degree of flatness (η) of the SWCNTs was adjusted as the primary parameter. The calculations gave accurate C-C bond lengths of the SWCNTs in their distorted states; these distortions significantly affected the electronic properties, especially the energy band gap of the SWCNTs. These results may contribute to a more refined design of new nano-electronic devices.
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页码：39 / 47
页数：8
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