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1ST-PRINCIPLES CALCULATION OF THE ELECTRONIC-STRUCTURE OF TI8C12 AND ZR8C12
XIA, HB; TIAN, DC; JIN, ZZ; WANG, LL
通讯作者XIA, HB()
1994-06-06
发表期刊JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN0953-8984
卷号6期号:23页码:4269-4276
摘要The 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.
收录类别SCI
语种英语
WOS研究方向Physics
WOS类目Physics, Condensed Matter
WOS记录号WOS:A1994NR77800006
出版者IOP PUBLISHING LTD
引用统计
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/81234
通讯作者XIA, HB
作者单位1.INT CTR MAT PHYS,SHENYANG 110015,PEOPLES R CHINA
2.WUHAN UNIV,CTR COMP,WUHAN 430072,PEOPLES R CHINA
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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.
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