عنوان مقاله :
AB INITIO STUDY OF THE INTERACTION OF HX (X=F, Cl, OH AND SH) WITH (5, 0) ZIGZAG CARBON NANOTUBE
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 1Department 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 :
The interaction of HX (X=F, Cl, OH and SH) with a (5, 0) Zigzag carbon nanotube (CNT) with 60 carbon atoms were investigated using density functional theory (DFT) calculations. The structures of the functionalized CNTs where optimized and the molecular electrical properties such as band gap, density of state (DOS) and Mulliken charge distributions where analyzed in details using density functional theory calculations (DFT). We have shown all these functionalize substances are thermodynamically stable, presenting semiconducting properties and P-N junction
