Theoretical Analysis of Pseudodegenerate Zero-Energy Modes in Vacancy-Centered Hexagonal Armchair Nanographene
نویسندگان
چکیده
منابع مشابه
Vacancy Defects Induced Magnetism in Armchair Graphdiyne Nanoribbon
Spin-polarized electronic and transport properties of Armchair GraphdiyneNanoribbons (A-GDYNR) with single vacancy (SV), two types of configurations fordouble vacancy (DV1, DV2) and multi vacancy (MV) defects are studied by nonequilibriumGreen’s function (NEGF) combined with density functional theory (DFT).The results demonstrate that the A-GDYNR with the SV has the lowe...
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In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...
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ژورنال
عنوان ژورنال: Journal of the Physical Society of Japan
سال: 2016
ISSN: 0031-9015,1347-4073
DOI: 10.7566/jpsj.85.084703