STRUCTURE AND BINDING IN SMALL NEUTRAL AND CATIONIC BORON CLUSTERS

被引：74

作者：

RAY, AK

HOWARD, IA

KANAL, KM

机构：

[1] Department of Physics, University of Texas at Arlington, Arlington

来源：

PHYSICAL REVIEW B | 1992年 / 45卷 / 24期

关键词：

D O I：

10.1103/PhysRevB.45.14247

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have calculated, by means of ab initio techniques, the equilibrium geometries, total energies, binding energies, and fragmentation energies for the clusters B(n), with n=2-8, in both the neutral and cationic states. The ionization potentials for the neutral clusters have also been calculated. Electron correlation has been included through a perturbative approach. The results have been compared with previously available theoretical and experimental work.

引用

页码：14247 / 14255

页数：9

共 30 条

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