| dc.contributor.author | Erdogdu, Yusuf | |
| dc.contributor.author | Erkoc, Sakir | |
| dc.date.accessioned | 2019-11-24T20:37:10Z | |
| dc.date.available | 2019-11-24T20:37:10Z | |
| dc.date.issued | 2013 | |
| dc.identifier.issn | 0927-0256 | |
| dc.identifier.issn | 1879-0801 | |
| dc.identifier.uri | https://dx.doi.org/10.1016/j.commatsci.2013.07.010 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12513/2308 | |
| dc.description | WOS: 000324471100077 | en_US |
| dc.description.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. (C) 2013 Elsevier B.V. All rights reserved. | en_US |
| dc.description.sponsorship | Ahi Evran UniversityAhi Evran University [FEN. 4003.12.013] | en_US |
| dc.description.sponsorship | Y. Erdogdu would like to thank Ahi Evran University Research Fund for its financial support. Project No. FEN. 4003.12.013. Computing resources used in this work were provided by the National Center for High Performance Computing of Turkey (UYBHM). | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | ELSEVIER SCIENCE BV | en_US |
| dc.relation.isversionof | 10.1016/j.commatsci.2013.07.010 | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Charged aluminum clusters | en_US |
| dc.subject | Titanium doping | en_US |
| dc.subject | DFT calculations | en_US |
| dc.subject | Relative energy | en_US |
| dc.subject | Structural stability | en_US |
| dc.subject | Electron affinities and ionization potential | en_US |
| dc.title | Evolution of the electronic structure and properties of charged titanium doped aluminum nanoclusters | en_US |
| dc.type | article | en_US |
| dc.relation.journal | COMPUTATIONAL MATERIALS SCIENCE | en_US |
| dc.contributor.department | Kırşehir Ahi Evran Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümü | en_US |
| dc.identifier.volume | 79 | en_US |
| dc.identifier.startpage | 599 | en_US |
| dc.identifier.endpage | 610 | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
