Evidence for a new class of solids. First-principles study of K(Al-13)

被引：53

作者：

Liu, F ^{[1
]}

Mostoller, M ^{[1
]}

Kaplan, T ^{[1
]}

Khanna, SN ^{[1
]}

Jena, P ^{[1
]}

机构：

[1] VIRGINIA COMMONWEALTH UNIV,DEPT PHYS,RICHMOND,VA 23284

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 248卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(95)01339-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The stability of the crystalline phase of a cluster-assembled solid K(Al-13) has been investigated using first-principles total energy calculations. We find that K(Al-13) may form in the CsCl structure with a lattice constant of 6.52 Angstrom. Unlike the gas phase, in which the ground state of the Al-13 cluster is icosahedral, the Al,, becomes cuboctahedral in the solid phase due to crystal field effects. The system is metallic and is stable against lattice distortions. The calculations suggest that a new metastable solid could be made from two immiscible elements through specially designed synthesis processes.

引用

页码：213 / 217

页数：5

共 18 条

[1]

Born M., 1956, Theory of Crystal Lattices

[2] ELECTRONIC-STRUCTURE AND BINDING-ENERGIES OF ALUMINUM CLUSTERS [J].