Erratum to: Quantum-Chemical Study of Structural Stone–Wales Defect in Functionalized Fullerene C20
نویسندگان
چکیده
منابع مشابه
Stonewales Transformation Paths in Fullerene C 60
The mechanisms of formation of a metastable defect isomer of fullerene C 60 due to the Stone-Wales transformation are theoretically studied. It is demonstrated that the paths of the " dynamic " Stone-Wales transformation at a high (sufficient for overcoming potential barriers) temperature can differ from the two " adiabatic " transformation paths discussed in the literature. This behavior is du...
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 ...
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 ...
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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chapter i provides an overview of structural linguistics and touches upon the saussurean dichotomies with the final goal of exploring their relevance to the stylistic studies of literature. to provide evidence for the singificance of the study, chapter ii deals with the controversial issue of linguistics and literature, and presents opposing views which, at the same time, have been central to t...
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ژورنال
عنوان ژورنال: Bulletin of the Lebedev Physics Institute
سال: 2018
ISSN: 1068-3356,1934-838X
DOI: 10.3103/s1068335618100111