IMR OpenIR
1ST-PRINCIPLES CALCULATION OF THE ELECTRONIC-STRUCTURE OF TI8C12 AND ZR8C12
XIA, HB; TIAN, DC; JIN, ZZ; WANG, LL
Corresponding AuthorXIA, HB()
1994-06-06
Source PublicationJOURNAL OF PHYSICS-CONDENSED MATTER
ISSN0953-8984
Volume6Issue:23Pages:4269-4276
AbstractThe electronic structure of Ti8C12 and Zr8C12, in both D2d and T(h) symmetry, are investigated by the first-principles DV-Xalpha SCC method. The calculated binding energies of the D2d structure are stronger than those of the T(h) structure. It reveals that the D2d cluster is more stable than the T(h) cluster. Strong interactions between C-C and Ti-C, Zr-C covalent bonding are observed. When the transition-state procedure is used, ionization potentials of 7.04 eV and 6.58 eV are obtained for D2d Ti8C12 and Zr8C12 molecules, respectively.
Indexed BySCI
Language英语
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:A1994NR77800006
PublisherIOP PUBLISHING LTD
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/81234
Corresponding AuthorXIA, HB
Affiliation1.INT CTR MAT PHYS,SHENYANG 110015,PEOPLES R CHINA
2.WUHAN UNIV,CTR COMP,WUHAN 430072,PEOPLES R CHINA
Recommended Citation
GB/T 7714
XIA, HB,TIAN, DC,JIN, ZZ,et al. 1ST-PRINCIPLES CALCULATION OF THE ELECTRONIC-STRUCTURE OF TI8C12 AND ZR8C12[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,1994,6(23):4269-4276.
APA XIA, HB,TIAN, DC,JIN, ZZ,&WANG, LL.(1994).1ST-PRINCIPLES CALCULATION OF THE ELECTRONIC-STRUCTURE OF TI8C12 AND ZR8C12.JOURNAL OF PHYSICS-CONDENSED MATTER,6(23),4269-4276.
MLA XIA, HB,et al."1ST-PRINCIPLES CALCULATION OF THE ELECTRONIC-STRUCTURE OF TI8C12 AND ZR8C12".JOURNAL OF PHYSICS-CONDENSED MATTER 6.23(1994):4269-4276.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[XIA, HB]'s Articles
[TIAN, DC]'s Articles
[JIN, ZZ]'s Articles
Baidu academic
Similar articles in Baidu academic
[XIA, HB]'s Articles
[TIAN, DC]'s Articles
[JIN, ZZ]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[XIA, HB]'s Articles
[TIAN, DC]'s Articles
[JIN, ZZ]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

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