| Yazarlar (2) |
Prof. Dr. Gökhan GÖKOĞLU
Karabük Üniversitesi, Türkiye |
Ethem Aktürk
Adnan Menderes Üniversitesi, Türkiye |
| Özet |
| We present the electronic structure and energetics of atomic oxygen adsorption on graphene-like BC2N honeycomb monolayers in view of density functional calculations using GGA scheme. After the geometry optimization of bare BC2N monolayer, we consider eight initial configuration for binding of atomic oxygen. As initial configurations, atomic oxygen is located ≈1Å above the following sites; mid of the B-N, B-C, C-C, N-C bonds, B, N, C atoms, and hollow of the hexagonal cell. Among the bare structures, type-II is determined as the most stable structure energetically. This can be conceived by visualization of electronic environments of each atom, since type-II geometry optimizes the number of C-C and B-N bonds. When the oxygenated structure is concerned, atomic oxygen is located at the bridge site of B-C bond of type-II geometry yielding most favorable structure energetically. The adsorption energies and reaction paths of oxygen are also investigated. The results show that the oxygenation of type-I structure induces a semiconducting band gap, while semiconducting nature of type-II and type-III is preserved under oxygen adsorption. © 2013 Elsevier B.V. |
| Anahtar Kelimeler |
| Atomic adsorption | Electronic structure calculations | Low dimensional structures |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | MATERIALS LETTERS |
| Dergi ISSN | 0167-577X Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q1 |
| Makale Dili | İngilizce |
| Basım Tarihi | 09-2013 |
| Cilt No | 106 |
| Sayı | 1 |
| Sayfalar | 168 / 170 |
| Doi Numarası | 10.1016/j.matlet.2013.05.023 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0167577X13006708 |
| Atıf Sayıları | |
| WoS | 5 |
| SCOPUS | 5 |
| Google Scholar | 5 |
