شماره ركورد كنفرانس :
4150
عنوان مقاله :
Structural and electronic properties of chiral carbon nanotubes
پديدآورندگان :
Dana Sadegh Physics Department
Behbahan branch, Islamic Azad University
Behbahan, Iran , Gharbavi Khadijeh k.gharbavi@gmail.com Physics Department
Behbahan branch, Islamic Azad University
Behbahan, Iran ؛
Email:
كليدواژه :
chiral carbon nanotubes , ab inito calculations , density functional theory , electronic structure
عنوان كنفرانس :
اولين كنفرانس ملي مهندسي مواد، متالوژي و معدن
چكيده فارسي :
Density functional calculations have been carried out to predict the structural and electronic properties of chiral (n, m) carbon nanotube (n= 5, 7; m=1). The calculations were performed using the FP- LAPW method with GGA approximation for the exchange-correlation functional. In addition the young s modulus and the carbon-carbon bond lengths for (5, 1) CNTs were equal to 1.18 TP and 1.412 respectively. The electronic band structure demonstrates that CNTs (7, 1) have metallic behavior with 0.1 eV Van Hove Singularity as well.
