| Computational study of external electric field effect on the electronic properties of a simple molecular wire |
| کد مقاله : 1163-PHYCHEM23 |
| نویسندگان |
|
رضا صفری1، حمید هادی *2 1گروه شیمی، دانشکدععلوم پایه، دانشگاه قم، ایران 2گروه شیمی/دانشکده علوم پایه/دانشگاه لرستان/خرم اباد/ایران |
| چکیده مقاله |
| In this study, external electric field effect (EF) on some of the electronic properties (such as atomic charge/energies, current/voltage curve and molecular cohesive energy) of a simple organic field-effect molecular wire, are studied, using quantum theory of atoms-in- molecules (QTAIM) and Landauer theory (LT). Analysis of the results obtained in this study showed that these proposed field-effect molecular wire has a suitable response to the applied external electric field (EF). |
| کلیدواژه ها |
| Molecular wire; Nanoelectronics; QTAIM theory; Landauer theory; Field-effect device; Cohesive energy. |
| وضعیت: پذیرفته شده برای ارائه شفاهی |