TY - JOUR ID - 7204 TI - First Princiles Study of the Electron Transport Properties of Buthane-dithiol Nano-Molecular Wire JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Ahmadi, Roya AU - Darvish Ganji, Masoud AD - Department of Chemistry, Faculty of Basic Sciences, Islamic Azad University, Yadegar Emam Khomeini Branch, T ehran,Iran AD - Depatment of chemistry, Azad University of Ghaemshahr, Iran Y1 - 2014 PY - 2014 VL - 1 IS - 1 SP - 10 EP - 21 KW - single molecular conductor KW - Au(100) electrodes KW - DFT KW - buthane-dithiol DO - 10.22034/ijnc.2014.7204 N2 - We report a first-principles study of electrical transport in a single molecular conductor consisting of a buthane-dithiol sandwiched between two Au (100) electrodes. We show that the current was increased by increasing of the external voltage biases. The projected density of states (PDOS) and transmission coefficients (T(E)) under various external voltage biases are analyzed, and it suggests that theĀ  variation of the coupling between the molecule and the electrodes with external bias leads to the increase of the current. Therefore, we propose that the most origin of electron transport mechanism in molecular devices is caused by the characteristics of both the molecule and the electrodes as well as their cooperation, not necessarily only by the inherent properties of certain species of molecules themselves. UR - https://www.ijnc.ir/article_7204.html L1 - https://www.ijnc.ir/article_7204_a383a1d9c2c484b4bbbed5052d0415bf.pdf ER -