| Density functional theory study of formamide adsorption on the pristine (8,0) Carbontube |
| کد مقاله : 1103-PHYCHEM23 |
| نویسندگان |
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مرجان غفاری * شیمی.پردیس علوم.دانشگاه یزد |
| چکیده مقاله |
| Adsorption of formamide (HCONH2,FM) molecule on (8,0) single-walled carbon nanotube (SWCNT) was studied by density functional theory (DFT) method. The FM molecule was adsorbed from the oxygen side on C1 atom of nanotube and its geometric structure and electronic properties before and after FM adsorption were investigated.The results show that the adsorption of FM molecule, dose not much change the properties of (8,0) SWCNT. |
| کلیدواژه ها |
| Density functional theory; SWCNT ; HCONH2 adsorption; Electronic structure |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |