Evolution of the electronic structure and properties of charged titanium doped aluminum nanoclusters

被引：3
|
作者：
Erdogdu, Yusuf [1 ]
Erkoc, Sakir [2 ]
机构：
[1] Ahi Evran Univ, Dept Phys, TR-40100 Kirsehir, Turkey
[2] Middle E Tech Univ, Dept Phys, TR-06800 Ankara, Turkey
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2013年 / 79卷
关键词：
Charged aluminum clusters; Titanium doping; DFT calculations; Relative energy; Structural stability; Electron affinities and ionization potential; COLLISION-INDUCED DISSOCIATION; POTENTIAL-ENERGY FUNCTION; MOLECULAR-DYNAMICS; AB-INITIO; ELEMENTARY REACTIONS; MAGIC CLUSTERS; GROUND-STATE; SI; STABILITY; AL;
D O I：
10.1016/j.commatsci.2013.07.010
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A systematic study of the titanium doped aluminum clusters with various spin multiplicities have been performed by using Density Functional Theory calculations at the B3LYP/6-311++G(d,p) level. The HOMO-LUMO energy gap, ionization potential (IP), electron affinity (EA), Adiabatic Electron Affinity (AEA), Vertical Electron Affinity (VDE) and vertical detachment energy (VDE) are also computed for the most stable isomer of each cluster. (C) 2013 Elsevier B.V. All rights reserved.
引用
收藏
页码：599 / 610
页数：12
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