ELECTRONIC-STRUCTURE AND BONDING IN THE METALLOCARBOHEDRENE TI8C12

被引:75
作者
METHFESSEL, M
VANSCHILFGAARDE, M
SCHEFFLER, M
机构
[1] SRI INT, MENLO PK, CA 94025 USA
[2] INST HALBLEITERPHYS, WALTER KORSING STR 2, O-1200 FRANKFURT, GERMANY
关键词
D O I
10.1103/PhysRevLett.70.29
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Total-energy and electronic-structure calculations are presented for a recently proposed dodecahedral cluster of eight titanium and twelve carbon atoms. The calculations were done using density-functional theory and a cluster full-potential linear muffin-tin orbital method which is suited to arbitrary geometries and permits direct evaluation of the forces. As in the C60 molecule, the atoms form a spherical graphitelike shell with a threefold coordination at all sites. The calculated C-C and Ti-C bond lengths are 2.63 and 3.76 bohrs: the binding energy is 6.6 eV per atom. The bonding mechanism is quite different from that of the graphite crystal or the C60 molecule.
引用
收藏
页码:29 / 32
页数:4
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