Four- and eight-membered rings carbon nanotubes: A new class of carbon nanomaterials

•A new allotrope of carbon nanotubes (CNTs) composed of alternating four- and eight-membered rings is simulated and calculated in theory.•The analysis of the average binding energy shows that the stability of these CNTs will increase with the diameter increasing.•The electronic properties of these C...

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Bibliographic Details
Published in:Results in physics 2018-06, Vol.9, p.656-664
Main Authors: Li, Fangfang, Lu, Junzhe, Zhu, Hengjiang, Lin, Xiang
Format: Article
Language:English
Subjects:
Carbon nanotubes
Electronic properties
Four- and eight-membered rings
Stability
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Summary:•A new allotrope of carbon nanotubes (CNTs) composed of alternating four- and eight-membered rings is simulated and calculated in theory.•The analysis of the average binding energy shows that the stability of these CNTs will increase with the diameter increasing.•The electronic properties of these CNTs are independent of their diameter, number of walls and chirality, exhibit obvious metal properties. A new class of carbon nanomaterials composed of alternating four- and eight-membered rings is studied by density functional theory (DFT), including single-walled carbon nanotubes (SWCNTs) double-walled carbon nanotubes (DWCNTs) and triple-walled CNTs (TWCNTs). The analysis of geometrical structure shows that carbon atoms’ hybridization in novel carbon tubular clusters (CTCs) and the corresponding carbon nanotubes (CNTs) are both sp2 hybridization; The thermal properties exhibit the high stability of these new CTCs. The results of energy band and density of state (DOS) indicate that the electronic properties of CNTs are independent of their diameter, number of walls and chirality, exhibit obvious metal properties.
ISSN:2211-3797
2211-3797
DOI:10.1016/j.rinp.2018.03.030