C20 FULLERENE CCl3 ADSORPSİYONUNUN TEORİK OLARAK İNCELENMESİ
نویسندگان
چکیده
منابع مشابه
Electronic transport in fullerene C20 bridge assisted by molecular vibrations.
The effect of molecular vibrations on electronic transport is investigated with the smallest fullerene C20 bridge, utilizing the Keldysh nonequilibrium Green's function techniques combined with the tight-binding molecular-dynamics method. Large discontinuous steps appear in the differential conductance when the applied bias voltage matches particular vibrational energies. The magnitude of the s...
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متن کاملDFT Study on the Interaction of the Smallest Fullerene C20 with Lithium Ions and Atoms
The smallest fullerene C20 with positive electron affinity is considered to be a new organic nano-electronic material. The binding structures and electronic states of lithium ions and atoms (Li+ and Li) trapped on the surface of C20 have been investigated by means of density functional theory (DFT) calculation to elucidate the nature of their interaction. It was found that a Li+ can bind to onl...
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We investigate the effect of on-site Coulomb interactions on the structural and magnetic ground state of C(20) fullerene based on density-functional-theory calculations within the local density approximation (LDA) plus on-site Coulomb corrections (LDA+U). The total energies of the high symmetry (I(h)) and the distorted (D(3d)) structures of C(20) are calculated for different spin configurations...
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: Gazi Üniversitesi Fen Bilimleri Dergisi Part C: Tasarım ve Teknoloji
سال: 2020
ISSN: 2147-9526
DOI: 10.29109/gujsc.652303