Adsorption of microporous silica material (mcm-41) on graphene sheet as a nano-carrier
Yazarlar (1)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Computational and Theoretical Nanoscience | ||
| Dergi ISSN | 1546-1955 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | |||
| Makale Dili | İngilizce | Basım Tarihi | 01-2016 |
| Cilt / Sayı / Sayfa | 13 / 1 / 378–387 | DOI | 10.1166/jctn.2016.4816 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84973483415&partnerID=MN8TOARS | ||
| Özet |
| In this work, we have investigated the MCM-41 (M41) adsorbed on the graphene sheet noncovalently and covalently using B3LYP/6-31G∗ and M05-2X/6-31G∗∗ levels at different distances. The nuclear magnetic resonance (NMR) of 1H and 13C, 17O and 29Si has calculated by gauge independent atomic orbital (GIAO) method for M41G at 1.8, 2 and 2.3 Å A study on the electronic properties, such as HOMO and LUMO energies, natural bond-orbital (NBO) analysis and properties structure, ChelpG have been performed by DFT methods. Density functional theory (DFT) calculations has done using GAMESS-US package of program. |
| Anahtar Kelimeler |
| Adsorption | DFT | Graphene | MCM-41 | Nano-Carrier |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 13 |