Siberian Federal University 
- Issue
- Journal of Siberian Federal University. Chemistry. 2013 6 (2)
- Authors
- Kaliakin, Danil S.; Eliseeva, Nataliya S.; Ananeva, Yulia E.; Kuzubov, Alexander A.; Lykhin, Alexander O.
- Contact information
- Kaliakin, Danil S.: Siberian Federal University, 79 Svobodny, Krasnoyarsk, 660041 Russia; e-mail: ; Eliseeva, Nataliya S.: Siberian Federal University, 79 Svobodny, Krasnoyarsk, 660041 Russia;; Ananeva, Yulia E.: Siberian Federal University, 79 Svobodny, Krasnoyarsk, 660041 Russia;; Kuzubov, Alexander A.: Institute of Physics, SB RAS, Akademgorodok, Krasnoyarsk, 660036 Russia;; Lykhin, Alexander O.: Siberian Federal University, 79 Svobodny, Krasnoyarsk, 660041 Russia;
- Abstract
With using of quantum-chemical calculations the binding energies of adatom on graphene and bigraphene in different positions, as well as the binding energies between layers in AA and AB type bigraphene were investigated. The values of energy barriers of transitions in graphene and bigraphene were calculated. It was shown that values of energy barriers of transitions in bigraphene is less than value of energy barrier of transition in graphene, because of weak dispersive interaction of the adatom with the second layer.
- Pages
- 170-179
- Paper at repository of SibFU
- https://elib.sfu-kras.ru/handle/2311/9830
Journal of Siberian Federal University. Chemistry / Quantum-Chemical Study of the Sorption and Migration of Carbon Atom on the Surface of Graphene and Bigraphene
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