Journal of Siberian Federal University. Mathematics & Physics / Quantum-chemical Research of Endohedral Yttrium Metallofullerenes

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Issue
Journal of Siberian Federal University. Mathematics & Physics: 2017, Vol. 10, Issue 4
Authors
Kholtobina, Anastasia S.; Tsyplenkova, Darya I.; Kuzubov, Aleksandr A.; Visotin, Maxim A.; Fedorov, Aleksandr S.
Contact information
Kholtobina, Anastasia S.: Kirensky Institute of Physics Akademgorodok, 50/38, Krasnoyarsk, 660036 Siberian Federal University Svobodny, 79, Krasnoyarsk, 660041 Russia; ; Tsyplenkova, Darya I.: Kirensky Institute of Physics Akademgorodok, 50/38, Krasnoyarsk, 660036 Siberian Federal University Svobodny, 79, Krasnoyarsk, 660041 Russia; ; Kuzubov, Aleksandr A.: Kirensky Institute of Physics Akademgorodok, 50/38, Krasnoyarsk, 660036 Siberian Federal University Svobodny, 79, Krasnoyarsk, 660041 Russia; ; Visotin, Maxim A.: Kirensky Institute of Physics Akademgorodok, 50/38, Krasnoyarsk, 660036 Siberian Federal University Svobodny, 79, Krasnoyarsk, 660041 Russia; ; Fedorov, Aleksandr S.: Akademgorodok, 50/38, Krasnoyarsk, 660036 Siberian Federal University Svobodny, 79, Krasnoyarsk, 660041 Russia;
Keywords
endohedral metallofullerenes Y@C82; ferroelectric properties; density functional theory
Abstract

The structural and electronic properties of single molecule Y@C82, their join couple and crystal structure of Y@C82 were investigated by DFT-GGA approach. The calculations show that Y@C82 form stable crys- tal structures wich may have ferroelectric properties, so they can be applied in electronics as a ferroelectric memory

Pages
422–428
Paper at repository of SibFU
http://elib.sfu-kras.ru/handle/2311/34753