نوع مقاله : مقاله پژوهشی
نویسندگان
1 گروه شیمی (شیمی فیزیک)، دانشکده علوم پایه، دانشگاه قم، ایران
2 گروه شیمی (شیمی فیزیک)، دانشکده علوم پایه، دانشگاه قم، ایران. گروه شیمی، دانشکده علوم، دانشگاه لرستان، خرم آباد، ایران
چکیده
چکیده تصویری
کلیدواژهها
عنوان مقاله [English]
نویسندگان [English]
In this research, a ab initio (computational) study was performed on some electronic/vibrational transport properties of a field-effect molecular switch. Since the ON/OFF switching mechanism of this molecular switch is performed by applying an external electric field, therefore, quantum study of mechanism of charge/energy transfer (at atomic scale), and also predict the behavior of voltage-current (I-V) plot of this field-effect molecular switch were investigated, using atoms- in- molecule theory (AIM), and Landauer theory (LT). Analysis of these results showed that when the intensity of the applied electric field increases to 0.006au, the molecular switch is in the (ON) state. In addition, in this study, the effect of electrode (gold) on some transport properties of this field-effect molecular switch was also studied. Analysis of this results show that the gold electrodes play an important role in the local (intramolecular) charge and energy transfer, and consequently the I-V diagram of this molecular switch. It is expected that such ab initio quantum research (without the use of numerical methods such as Green's function methods) could open new horizons in the quantum study of molecular parts at the atomic-intramolecular scale.
کلیدواژهها [English]