Band Structure of AlSb Nanoclusters英文文献资料.docVIP

World Journal of Condensed Matter Physics, 2012, 2, 129-132 129 /10.4236/wjcmp.2012.23021 Published Online August 2012 (http://www.SciRP.org/journal/wjcmp) Band Structure of AlSb Nanoclusters Haider I. Isa, Ahmed M. Abdul-Lettif Physics Department, College of Science, University of Babylon, Hilla, Iraq. Email: abdullettif@ Received April 14 , 2012; revised May 15 , 2012; accepted May 23 , 2012 th th rd ABSTRACT Ab initio restricted Hartree-Fock method within the framework of large unit cell formalism is used to investigate the band structure of AlSb nanoclusters. Large unit cells of 8, 16, 54, 64 and 128 atoms are used to analyze the cohesive energy, energy gap, valence bandwidth, and the density of states of the energy levels for AlSb nanoclusters. The results of the present work revealed that the band structure of AlSb nanoclusters differs significantly from that of the bulk AlSb crystal. Also, it is found that the valence band width and the cohesive energy (absolute value) increase as the AlSb crystal size increases, and they tend to stabilize for nanoclusters of more than 50 atoms. Keywords: Nanocluster; Band Structure; AlSb 1. Introduction that AlSb crystal has smaller direct gaps than their indi- rect gaps in ZB phase. The aim of the present work is to investigate the band structure of AlSb nanoclusters using Hartree-fock formalism within the frame of large unit cell employing Gaussian 03 program (computer software is capable of predicting many properties of molecules and reactions, including the molecular energies and structures) [6] to perform the calculations. Aluminum antimonide (AlSb) is a compound semicon- ductor with an indirect band gap and has the zinc-blende (zb) structure [1]. AlSb crystal is used in a multitude of device applications, including light-emitting diodes (LEDs), lasers,