پديدآورندگان :
Zaboli Maryam Department of chemistry, Faculty of science, University of Birjand, Birjand, Iran, Department of chemistry, Faculty of science, University of Birjand, Birjand, Iran, , Raissi Heidar Department of chemistry, Faculty of science, University of Birjand, Birjand, Iran, Department of chemistry, Faculty of science, University of Birjand, Birjand, Iran, , Farzad Farzaneh Department of chemistry, Faculty of science, University of Birjand, Birjand, Iran, Department of chemistry, Faculty of science, University of Birjand, Birjand, Iran,
كليدواژه :
organometallic transition metal , Density of State , M062X , AIM , Single walled carbon nanotube.
چكيده فارسي :
In this article the preparation of organometallic side-wall complexes of single-walled carbon with four transition metals (M = Ti, V, Cr, Mn) and benzene have been investigated. The optimization of all geometries have been performed with M062X/6-31G* and LANL2DZ extra basis set for transition metals. These basis sets showed the good ability in study of long range interactions. The natural bond orbital analysis is used to elucidate the interaction characteristics of the investigated complexes. The AIM theory has been also used to examine the properties of the bond critical points: their electron densities and Laplacians. Our obtained results showed that the electrical conductivity of SWNT is enhanced by side-wall bonding to Ti and Cr atoms and decreased by bonding to V and Mn metals
