| Yazarlar |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye |
| Özet |
| The Mulliken charges, ESP, Electric potential, energies and adsorption energies of one of poly peptides on graphene are determined from density functional theory calculations. The absorption was studied in the distance between 1.5 A and 8 A which included three parts of physical absorption, semi-chemical absorption and chemical absorption. Since this is desirable in chemical absorption, the best chemical absorption happens in the distances smaller than 2 A. We employ ring poly peptide that seamlessly includes dispersion interactions with all of the more close-ranged interactions that result in bonds like the covalent and hydrogen bonds. The adsorption of this molecule on graphene is studied at various distances by DFT method. |
| Anahtar Kelimeler |
| Cyclic poly peptides | DFT | Graphene | Mulliken charge | Potential energy |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of Computational and Theoretical Nanoscience |
| Dergi ISSN | 1546-1955 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 11-2015 |
| Cilt No | 12 |
| Sayı | 11 |
| Sayfalar | 4526 / 4530 |
| Doi Numarası | 10.1166/jctn.2015.4396 |
| Makale Linki | http://dx.doi.org/10.1166/jctn.2015.4396 |
| Atıf Sayıları |
