Geodesic
Quantum-chemical research of endohedral yttrium metallofullerenes
Žurnal Sibirskogo federalʹnogo universiteta. Matematika i fizika, Tome 10 (2017) no. 4, pp. 422-428.

Voir la notice de l'article provenant de la source Math-Net.Ru

The structural and electronic properties of single molecule $\mathrm{Y@C_{82}}$, their join couple and crystal structure of $\mathrm{Y@C_{82}}$ were investigated by DFT-GGA approach. The calculations show that $\mathrm{Y@C_{82}}$ form stable crystal structures wich may have ferroelectric properties, so they can be applied in electronics as a ferroelectric memory.
Keywords: endohedral metallofullerenes, $\mathrm{Y@C_{82}}$, ferroelectric properties, density functional theory. 
@article{JSFU_2017_10_4_a2,
     author = {Anastasia S. Kholtobina and Darya I. Tsyplenkova and Aleksandr A. Kuzubov and Maxim A. Visotin and Aleksandr S. Fedorov},
     title = {Quantum-chemical research of endohedral yttrium metallofullerenes},
     journal = {\v{Z}urnal Sibirskogo federalʹnogo universiteta. Matematika i fizika},
     pages = {422--428},
     publisher = {mathdoc},
     volume = {10},
     number = {4},
     year = {2017},
     language = {en},
     url = {http://geodesic.mathdoc.fr/item/JSFU_2017_10_4_a2/}
}
TY  - JOUR
AU  - Anastasia S. Kholtobina
AU  - Darya I. Tsyplenkova
AU  - Aleksandr A. Kuzubov
AU  - Maxim A. Visotin
AU  - Aleksandr S. Fedorov
TI  - Quantum-chemical research of endohedral yttrium metallofullerenes
JO  - Žurnal Sibirskogo federalʹnogo universiteta. Matematika i fizika
PY  - 2017
SP  - 422
EP  - 428
VL  - 10
IS  - 4
PB  - mathdoc
UR  - http://geodesic.mathdoc.fr/item/JSFU_2017_10_4_a2/
LA  - en
ID  - JSFU_2017_10_4_a2
ER  - 
%0 Journal Article
%A Anastasia S. Kholtobina
%A Darya I. Tsyplenkova
%A Aleksandr A. Kuzubov
%A Maxim A. Visotin
%A Aleksandr S. Fedorov
%T Quantum-chemical research of endohedral yttrium metallofullerenes
%J Žurnal Sibirskogo federalʹnogo universiteta. Matematika i fizika
%D 2017
%P 422-428
%V 10
%N 4
%I mathdoc
%U http://geodesic.mathdoc.fr/item/JSFU_2017_10_4_a2/
%G en
%F JSFU_2017_10_4_a2
Anastasia S. Kholtobina; Darya I. Tsyplenkova; Aleksandr A. Kuzubov; Maxim A. Visotin; Aleksandr S. Fedorov. Quantum-chemical research of endohedral yttrium metallofullerenes. Žurnal Sibirskogo federalʹnogo universiteta. Matematika i fizika, Tome 10 (2017) no. 4, pp. 422-428. http://geodesic.mathdoc.fr/item/JSFU_2017_10_4_a2/

[1] S. Yung, C.-R. Wang, Word Scientific, 2014

[2] M. M. Ross, H. H. Nelson, J. H. Callahan, S. W. McElvany, J. Phys. Chem., 96 (1992), 5231 | DOI

[3] S. W. McElvany, J. Phys. Chem., 96 (1992), 4935 | DOI

[4] M. Takata, B. Umeda, E. Nishibori, M. Sakata, Y. Saitot, M. Ohno, H. Shinohara, Nature, 377 (1995), 46–49 | DOI

[5] L. Bao, C. Pan, Z. Slanina, F. Uhlik, T. Akasaka, X. Lu, Angew. Chem. Int. Ed., 55 (2016), 1–6 | DOI

[6] D. S. Bethune, R. D. Johnson, J. R. Salem, M. S. Devries, C. S. Yannoni, Nature, 366 (1993), 123 | DOI

[7] J. J. Cioslowski, Am. Chem. Soc., 113 (1992), 4139 | DOI

[8] A. A. Popov, S. Yang, L. Dunsch, Chemical reviews, 113 (2013), 989–6113 | DOI

[9] H. Suematsu, Y. Murakami, H. Kawata, Y. Fujii, N. Hamaya, O. Shimomura, K. Kikuchi, Y. Achiba, I. Ikemoto, Mat. Res. Soc. Symp. Proc., 349 (1994), 01994 | DOI

[10] H. J. Monkhorst, J. D. Pack, Phys. Rev. B, 13 (1976), 5188 | DOI | MR

[11] B. A. Strukov, I. V. Shaidshtein, T. V. Pavlovskaya, S. V. Grabovskii, Y. Uesu, M. Fukunaga, L. Carman, Ferroelectrics, 267 (2002), 329 | DOI