Title of article
Preparation and investigation of the adsorption effects of CO2 on the hardness of the SWCNT (8,0) by gap HOMO-LUMO
Author/Authors
Tavakoli، Khadijeh نويسنده Chemistry Department, Islamic Azad University-, Shahrekord Branch, Shahrekord, Iran. , , Keshavarz، M. نويسنده Chemistry Department, shahreza Branch, Islamic Azad University, shahreza, Isfahan, Iran. , , Kazemi، A. نويسنده ChemistryDepartment,Shahrekord Branch, Islamic Azad University, Shahrekord, Iran. ,
Issue Information
فصلنامه با شماره پیاپی 8 سال 2012
Pages
4
From page
281
To page
284
Abstract
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.
Journal title
International Journal of Nano Dimension (IJND)
Serial Year
2012
Journal title
International Journal of Nano Dimension (IJND)
Record number
1595079
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