Journal
STRUCTURAL CHEMISTRY
Volume 29, Issue 1, Pages 39-47Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-017-0999-7
Keywords
Carbon nanotube; Band gap; Deformation; SWCNT
Funding
- 90th Anniversary of Chulalongkorn University Fund (Ratchadaphiseksomphot Endowment Fund)
- National Research University Project, Office of Higher Education Commission [WCU-031-AM-57]
- Thailand Research Fund [IRG5780008]
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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 (eta) 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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