The investigation of the adsorption effects of CO2 on the hardness of the SWCNT (8, 0) by Gap HOMO-LUMO
Publish place: The Regional Chemistry Conference
Publish Year: 1389
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
MIAUCHEMISTRY01_071
تاریخ نمایه سازی: 18 اسفند 1397
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 and basis set to study the adsorption effects CO2 on the hardness of SWCNT with gap HOMO-LUMO in two shape: Horizontal, Vertical and Top-Center-Bridge. The soft wares which were used in this study were Gaussian 03w; Gauss view 5.0w and Nano tub modeler. The prepuce of this study to compare the effects of the basis set&CO2 adsorption on the hardness of SWCNT (8, 0) in gases phase.
Authors
Morteza Keshavarz
Chemistry Department, Islamic Azad University-, Shahreza Branch, P. O. Box ۳۱۱-۸۶۱۴۵, Shahreza, Isfahan, Iran
Khadijeh Tavakoli۱
Chemistry Department, Islamic Azad University-, Shahreza Branch, P. O. Box ۳۱۱-۸۶۱۴۵, Shahreza, Isfahan, Iran