DFT study of one-dimensional lithium lattices as nanowires

Abstract

Structural and thermochemical properties of one-dimensional (1D) Li N (N=2-20) lithium lattices have been studied using DFT-B3LYP/6-31G* method. From the optimized structures of 1D lithium lattices, it is understood that lattices with odd and even number of lithium atoms have different structural, bonding and electrical characteristics. Electric charge distribution over the lithium atoms of these 1D lattices has been studied and compared with their binding patterns. Diagonal elements of the electrical polarizability tensor and HOMO-LUMO gap (HLG) have also been calculated in order to study comparative electrical conductivity of these lithium nanowires. A comparative study of the ground state electronic energy and electric polarizability and HLG has also been carried out on the positive and negative ions and higher spin multiplicity of these lattices. In this research, electron-phonon interaction which is the dominant source of electrical resistance for single-crystals is not considered in the analysis of the electric conductivity of these 1D lithium lattices. © 2004 Elsevier B.V. All rights reserved.