Solid state electronic structure of Ba3C60 - A model approach

被引:6
作者
Bohm, MC [1 ]
SchedelNiedrig, T [1 ]
Werner, H [1 ]
Schlogl, R [1 ]
机构
[1] TH DARMSTADT,INST PHYS CHEM,D-64287 DARMSTADT,GERMANY
关键词
fullerenes; electronic band structure;
D O I
10.1016/0038-1098(95)00752-0
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The band structure of Ba3C60 has been modeled by a crystal orbital (GO) formalism of the intermediate neglect of differential overlap (INDO) type. The fulleride crystallizes in a novel A15 structure with three crystallographically non-equivalent alkaline-earth atoms in the unit cell. The symmetry of the space group is <Pm(3)over bar n>. To define the underlying unit cell for the CO calculations, two formula units are necessary. A finite band gap is predicted for the fulleride system, a theoretical result which is in line with the resistivity maximum observed in alkaline-earth fullerides with three donor atoms per C-60 soccerball. The alkaline-earth atoms are essentially monovalent and hybridize strongly with the pi-type functions of the C-60 network. The Ba-to-C-60 charge transfer (CT) is responsible for an almost perfect alignment between formal CC ''double'' and ''single'' bonds. The nature of the Ba-C interaction is discussed on the basis of covalent and ionic two-center energies.
引用
收藏
页码:463 / 468
页数:6
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