记笔记

Structural and Electronic Properties of ZnO NANOCLUSTERs: A B3LYP DFT Study

D.K.PandeyP.S.YadavS.AgrawalB.K.Agrawal

Department of Physics,University of Allahabad

摘要：An ab initio B3LYP-DFT/6-311G（3df） study has been performed for the stability, structural and electronic properties of forty Zn_m O_n（m + n = p = 2 to 4） nanoclusters.We also consider the zero point energy correction.The nanoclusters containing large number of strongly electronegative O atoms for p = 3 and 4 are found to be most stable as compared to the other nanoclusters of the same configuration.The most stable clusters have linear or planer structures and not the three dimensional ones.The observed trend of decrease of the HOMO-LUMO gap with the size of the nanocluster is in conformity with the quantum confined behavior.

关键词：

Nanoclusters; Electronic properties; Zero-point energy; Dipole moments; DFT study;

基金：

University Grants Commissions,New Delhi and SP Memorial Institute of Technology,Allahabad,Uttar Pradesh for its financial assistance；

会议名称：

2012 International Conference on Advances in Materials Science and Engineering（AMSE 2012）

会议时间：

2012-12-09

会议地点：

Seoul,Korea