پديدآورندگان :
Abbasi Afshin a.abbasi@qom.ac.ir Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran; , Mostaanzadeh Hossein Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran , Kiamehr Mostafa Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran , Honarmand Ebrahim Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran
كليدواژه :
DFT calculation , Carbon nanotube , functionalization , P , N junction
چكيده فارسي :
Functionalization is an important method to change electrical and thermodynamic properties of carbon nanotube (CNT). In this study, the effect of functionalization of a single-walled carbon nanotube (SWCNT) was investigated with the aid of density functional theory. For this case, a finite (5, 0) zigzag SWCNT model containing 60 C atoms with 10 hydrogen atoms added to the dangling bonds of the edge carbons was used. To model hydroxyl CNT three terminal H atoms were replaced by three -OH groups. Depending on the positions of hydroxyl groups on CNT, eight isomers of C60H7(OH)3 were obtained. The structures of these eight isomers, the thermodynamic stability and their molecular properties such as the HOMO-LUMO gaps and the dipole moments were studied. Our results indicate that, except the thermodynamic stabilities which do not depend too much on the positions of the hydroxyl groups all the other parameters strongly depend on the placements of the hydroxyl groups at the edges of CNT.
