Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/27010
Title: First-principles study of the structural, elastic, and electronic properties of C20, C12B8, and C 12N8
Authors: Xu, HB
Wang, YX
Lo, VC
Issue Date: 2010
Publisher: Institute of Physics Publishing
Source: Journal of physics condensed matter, 2010, v. 22, no. 17, 175505 How to cite?
Journal: Journal of physics condensed matter 
Abstract: First-principles calculations were performed to study the structural, elastic, and electronic properties of the crystalline form of C20, C12B8, and C12N8. These compounds exhibit very different elastic and electronic properties. The shear modulus of C12N8 is much higher than those of C20 and C12B8. The strong covalent C-N interaction plays an important role in this high shear modulus. Compared with C20, the relatively small Zener anisotropy of C12N8 is mainly due to its large elastic constant (C11 - C12). The calculated band structure shows that C12N8 is an insulator with a direct band gap of 3eV and the other two compounds (C20 and C 12B8) are metallic. Analysis of the band structure, density of states, and charge density show that the degree of filling in the non-bonding 2pz strongly affects the electronic properties. The full filling of the non-bonding orbital for C12N8 results in its insulating behavior.
URI: http://hdl.handle.net/10397/27010
ISSN: 0953-8984
EISSN: 1361-648X
DOI: 10.1088/0953-8984/22/17/175505
Appears in Collections:Journal/Magazine Article

Access
View full-text via PolyU eLinks SFX Query
Show full item record

SCOPUSTM   
Citations

1
Last Week
0
Last month
0
Citations as of Sep 26, 2017

WEB OF SCIENCETM
Citations

1
Last Week
0
Last month
0
Citations as of Sep 22, 2017

Page view(s)

33
Last Week
1
Last month
Checked on Sep 25, 2017

Google ScholarTM

Check

Altmetric



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.