Electronic structure, cohesive and magnetic properties of iridium oxide clusters adsorbed on graphene
Yazarlar (6)
Işıl Ilgaz Aysan
Aydin Adnan Menderes University, Türkiye
Aydin Adnan Menderes University, Türkiye
Taylan Görkan
Aydin Adnan Menderes University, Türkiye
Aydin Adnan Menderes University, Türkiye
Prof. Dr. İlkay Özdemir Aydin Adnan Menderes University, Türkiye
Doç. Dr. Yelda Kadıoğlu Aydın Adnan Menderes Üniversitesi, Türkiye
Prof. Dr. Gökhan GÖKOĞLU Karabük Üniversitesi, Türkiye
Prof. Dr. Ethem Aktürk Aydın Adnan Menderes Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Graphics and Modelling (Q2) | ||
| Dergi ISSN | 1093-3263 | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2020 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-12-2020 |
| Cilt / Sayı / Sayfa | 101 / 1 / 107726–0 | DOI | 10.1016/j.jmgm.2020.107726 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S1093326320305155 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| In this study, we investigated and revealed the electronic properties, geometric structures and binding behavior of small (IrO) n and (I r O 2) n (n= 1–5) clusters within first principles calculations based on the density functional theory. The electronic and magnetic properties of small nanoclusters displayed significant size dependency due to strong quantum confinement effect. Moreover we considered the binding and structural modification of the clusters on graphene surface as a substrate. The cohesive energy per atom of isolated clusters increased with size of the cluster n. This shows that the increase in coordination number results in a more stable nanocluster with increased number of saturated bonds. Pristine (IrO) n and (I r O 2) n clusters presented different structural motives at equilibrium. The ground states of (IrO) n and (I r O 2) n clusters considered in this study were all magnetic except for (IrO) 4,(I r O 2) 2, and … |
| Anahtar Kelimeler |
| Density functional theory | Electronic properties | Iridium oxide | Nanocluster |
Science Direct
Electronic structure, cohesive and magnetic properties of iridium oxide clusters adsorbed on graphene
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 2 |
| Scopus | 2 |
| Google Scholar | 5 |