| Adsorption of some monoatomic, diatomic and triatomic gases on graphene |
| کد مقاله : 1169-PHYCHEM23 |
| نویسندگان |
|
مریم السادات رفیعی *1، منصور نمازیان2 1دانشجوی دکترای شیمی فیزیک دانشگاه تهران 2گروه شیمی، دانشکده علوم، دانشگاه یزد |
| چکیده مقاله |
| The present work aims to study the interaction between He, Ne, Ar, Kr, O2, CO2 and CS2 molecules and monolayer graphene by means of density functional theory (DFT) calculations. In this study, we also include a detailed view on various configurations of approaching gases, different sites of graphene, equilibrium distances, levels of theory and models for the process of adsorption. |
| کلیدواژه ها |
| Graphene; Adsorption; Noble gases; Oxygen; Density functional theory |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |