1ST-PRINCIPLES CALCULATION OF THE ELECTRONIC-STRUCTURE OF TI8C12 AND ZR8C12

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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
ISSN	0953-8984
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/321006/80713
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
推荐引用方式 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.