| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7961659 | Computational Materials Science | 2013 | 12 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Yusuf Erdogdu, Åakir Erkoç,