Oxygen adsorption on honeycomb BC2N monolayers
Yazarlar (2)
Prof. Dr. Gökhan GÖKOĞLU Karabük Üniversitesi, Türkiye
Prof. Dr. Ethem Aktürk Adnan Menderes Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Materials Letters (Q1) | ||
| Dergi ISSN | 0167-577X Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 09-2013 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-09-2013 |
| Cilt / Sayı / Sayfa | 106 / 1 / 168–170 | DOI | 10.1016/j.matlet.2013.05.023 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0167577X13006708 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| 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 … |
| Anahtar Kelimeler |
| Atomic adsorption | Electronic structure calculations | Low dimensional structures |
Science Direct
Oxygen adsorption on honeycomb BC2N monolayers
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 5 |
| Scopus | 5 |
| Google Scholar | 5 |