Li doped Mo6S6 nanowires:: elastic and electronic properties

被引：17

作者：

Gemming, S.

Seifert, G.

Vilfan, I.

机构：

[1] J Stefan Inst, Ljubljana 1000, Slovenia

[2] Tech Univ Dresden, Fachbereich Chem, D-01062 Dresden, Germany

[3] Forschungszentrum Rossendorf EV, D-01314 Dresden, Germany

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2006年 / 243卷 / 13期

关键词：

D O I：

10.1002/pssb.200669164

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Isolated and crystalline Mo6S6, nanowires, doped with Li to form Li2Mo6S6, are investigated with the density-functional techniques. We find that Li atoms "decorate" individual wires at the S-coordinated sites and occupy the interstitial positions between 3 S atoms in crystalline nanowires. Doping with Li changes the lattice constants by less than 0. 1 angstrom, but it decreases the modulus of elasticity along the wire axis in the crystalline form. Doping raises the Fermi energy but retains the strongly uniaxial metallic character of nanowires, attributed to the Mo(4d) electrons. (c) 2006 WILEYNCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：3320 / 3324

页数：5

共 12 条

[1]

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[2]

Gemming S, 2005, AIP CONF PROC, V786, P353, DOI 10.1063/1.2103886

[3] Relativistic separable dual-space Gaussian pseudopotentials from H to Rn [J].