پديدآورندگان :
Mohammadi Arhani Mohammad Hossein Department of Chemistry, Faculty of Science, University of Zanjan, P.O. Box 45195-313, Zanjan, Iran , Shadman Muhammad shadman@znu.ac.ir 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 :
DMMP , DFT , D2 , SWCNT , electronic structures
چكيده فارسي :
To find a suitable optical sensitivity sensor for dimethyl methylphosphonate (DMMP) as a nerve agent, we investigated the adsorption behavior of DMMP on the exterior surface of functionalized (6,6) single-wall carbon nanotube (SWCNT) as typical metallic nanotube by means of first-principles van der Waals density functional (vdW-DFT-D2) calculations. In this regard, we have selected -OH, -OK, -C8 and -C6H5 as functional groups. The binding energies for DMMP molecule on different adsorption sites on SWCNTs-FGs (the FGs is used here for functional groups) are obtained. The results indicate that DMMP is weakly bound to the outer surface of both the considered SWCNTs and SWCNTs-FGs while the obtained adsorption energy values and binding distances are typical for the physisorption. The obtained results of binding energies reveal that functionalization of SWCNTs with aliphatic and aromatic functional group does not promote binding capability in this system. Notably, analyzing the electronic structures and Hirshfeld population analysis for the energetically most favorable complex supports that the functionalization of SWCNT changes slightly the electronic properties of SWCNT, indicating there is no considerable hybridization between the corresponding orbitals and the weak interaction obtained quantitatively in terms of adsorption energies.
