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
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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/321006/81234 |
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 |
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. |
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