The Tube Length Dependence of HOMO-LUMO Gap in Armchair α-Graphyne Nanotube
نویسندگان
چکیده
منابع مشابه
Preparation and investigation of the adsorption effects of CO2 on the hardness of the SWCNT (8,0) by gap HOMO-LUMO
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 elect...
متن کاملPreparation and investigation of the adsorption effects of CO2 on the hardness of the SWCNT (8,0) by gap HOMO-LUMO
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 elect...
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In the quantum theory ·of the electrnnic st:riucture of molecules, · the diffe., rence between the energy of the highest occupied molecular orbital (HOMO) and the energy of the lowest unoccupied molecular orbital (LUMO) the so-called »HOMO-LUMO separation« plays an important role1 • We shall denote this quantity by S. Relatively little has been done tin elucidating the relationship between mole...
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The HOMO-LUMO map is found to be a useful tool for classifying p-electron configurations of fullerenes and identifying research questions about their adjacency spectra.
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A detailed study of energy differences between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO gaps) in protein systems and water clusters is presented. Recent work questioning the applicability of Kohn-Sham density-functional theory to proteins and large water clusters (Rudberg 2012 J. Phys.: Condens. Matter 24 072202) has demonstrated vanishing HOMO-LUMO gaps for thes...
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ژورنال
عنوان ژورنال: Journal of Computer Chemistry, Japan
سال: 2016
ISSN: 1347-1767,1347-3824
DOI: 10.2477/jccj.2016-0038