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

Date

2013-11-01

Author

ERDOĞDU, YUSUF
Erkoç, Şakir

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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.

Subject Keywords

Charged Aluminum Clusters, Titanium Doping, DFT Calculations, Relative Energy, Structural Stability, Electron Affinities And Ionization Potential

URI

https://hdl.handle.net/11511/56553

Journal

COMPUTATIONAL MATERIALS SCIENCE

DOI

https://doi.org/10.1016/j.commatsci.2013.07.010

Collections

Department of Physics, Article

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Citation Formats

Y. ERDOĞDU and Ş. Erkoç, “Evolution of the electronic structure and properties of charged titanium doped aluminum nanoclusters,” COMPUTATIONAL MATERIALS SCIENCE, pp. 599–610, 2013, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56553.