پديدآورندگان :
Taheri Siavash shadman@znu.ac.ir Department of Chemistry, Faculty of Science, University of Zanjan, P.O. Box 45195-313, Zanjan, Iran; , Shadman Muhammad Department of Chemistry, Faculty of Science, University of Zanjan, P.O. Box 45195-313, Zanjan, Iran. , Darvish Ganji Masoud Department of Nanochemistry, Pharmaceutical Sciences Branch, Tehran, Iran. , Taghipour Azar Yavar Theoretical and Computational Physics Group, School of Physics and Accelerators, AEOI, Tehran, Iran
كليدواژه :
DFT , D2 , SWCNT , hydrogen adsorption , binding energ
چكيده فارسي :
Using first-principles density functional theory (DFT) calculations, eight outer interaction sites of an armchair single-walled carbon nanotube (SWCNT) have been investigated in order to one hydrogen molecule adsorption. The non-local van der Waals (vdW) GGA-PBE (DFT-D2) method is used for all structural geometry optimization and binding energy (BE) estimations. It has been found that one hydrogen molecule sorption on SWCNT depends to its interaction sites. Also, our results showed that hydrogen molecule might be bound to the SWCNT surface with weak binding energy. Charge population and electron density analysis confirm the weak binding nature of the system under consideration.
