CLUSTERS AND BULK BERYLLIUM - A MOLECULAR-ORBITAL VERSUS CRYSTAL ORBITAL STUDY

被引：1
|
作者：
BOCA, R [1 ]
HAJKO, P [1 ]
BENCO, L [1 ]
机构：
[1] SLOVAK ACAD SCI, INST INORGAN CHEM, BRATISLAVA 84235, SLOVAKIA
来源：
CZECHOSLOVAK JOURNAL OF PHYSICS | 1994年 / 44卷 / 10期
关键词：
D O I：
10.1007/BF01715483
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The quasirelativistic CNDO/1 and EHT methods have been applied to investigate the electronic structure of {Be}(125), {Be}(216) and {Be}(343) clusters generated by a multiplication of the unit cell. The DOS profiles and their projections were calculated. These data were correlated with the periodic crystal orbitals of the EHT and ab-initio quality, respectively, as well as with the ASW method.
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页码：897 / 904
页数：8
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