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Preparation and investigation of the adsorption effects of CO2 on the hardness of the SWCNT (8,0) by gap HOMO-LUMO
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نویسنده
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Tavakoli Kh. ,Keshavarz M. ,kazemi A.
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منبع
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international journal of nano dimension - 2012 - دوره : 2 - شماره : 4 - صفحه:281 -284
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چکیده
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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
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کلیدواژه
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Hardness; SWCNT; DFT; HOMO-LUMO ,DOS
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آدرس
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islamic azad university, Chemistry Department, ایران, islamic azad university, Department of Chemistry, ایران, islamic azad university, Chemistry Department, ایران
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پست الکترونیکی
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tavakoli.khadijeh@yahoo.com
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Authors
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