Structural and magnetic properties of small symmetrical and asymmetrical sized fullerene dimers
نویسندگان
چکیده
منابع مشابه
The Nitrogen atom effect on structural and magnetic properties of Fullerene C20:A DFT study
The fullerene structures of C20cage and bowl,C20H10 and their N-doped structures as C20cage NH,C20bowl NH, C20H10NH, C20H10N and their isomers are optimized using the MPW1PW91/6-31G level of the theory. Magnetic shielding tensors of 14N and 13C atoms are calculated by the same level of the theory. Results show that doping an N atom on fullerenes affects differently on the chemical shielding of ...
متن کاملThe Nitrogen atom effect on structural and magnetic properties of Fullerene C20:A DFT study
The fullerene structures of C20cage and bowl,C20H10 and their N-doped structures as C20cage NH,C20bowl NH, C20H10NH, C20H10N and their isomers are optimized using the MPW1PW91/6-31G level of the theory. Magnetic shielding tensors of 14N and 13C atoms are calculated by the same level of the theory. Results show that doping an N atom on fullerenes affects differently on the chemical shielding of ...
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ژورنال
عنوان ژورنال: Materials Research Express
سال: 2018
ISSN: 2053-1591
DOI: 10.1088/2053-1591/aaa567