TY - EJOUR
AU - Tavakoli, Kh.
AU - Keshavarz, M.
AU - Kazemi, A.
PY - 2024
DA - March
TI - Preparation and investigation of the adsorption effects of CO2 on the hardness of the SWCNT (8,0) by gap HOMO-LUMO
T2 - International Journal of Nano Dimension (Int. J. Nano Dimens.)
VL - 2
L1 - https://oiccpress.com/international-journal-of-nano-dimension/article/preparation-and-investigation-of-the-adsorption-effects-of-co2-on-the-hardness-of-the-swcnt-80-by-gap-homo-lumo/
DO - 10.7508/ijnd.2011.04.010
N2 - In this study the hardness SWCT was calculated with B3LYP,HF method and 3-21G,6-31G,6-311G basis set .Then it was investigated with the best method(B3LYP) and basis set(6-31G) to study the adsorption effects CO2 on the hardness of SWCNT with gap HOMO-LUMO in two shape: Horizontal, Vertical and Top-Center-Bridge and We also provide the effects of CO2 adsorption on the electronic properties(DOS) of the CNTs. The soft wares which were used in this study were Gaussian 03w; Gauss view 5.0w and Nano tub modeler. The Purpose of this study is to compare the effects of the basis set&CO2 adsorption on the hardness of SWCNT (8, 0) in gases phase.
IS - 4
PB - OICC Press
KW - DFT, DOS, SWCNT, Hardness, HOMO-LUMO 
EN -