Open AccessEnergetic barrier for penetration of N, N + and N ++ through the centre of hexagonal rings of a C 60 cage. A stability study of the endohedral complexes (N@C 60 , N + @C 60 and N ++ @C 60 )
Author(s) -
Mędrek Marzena,
Pluciński Franciszek,
Mazurek Aleksander Paweł
Publication year - 2014
Publication title -
micro and nano letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.25
H-Index - 31
ISSN - 1750-0443
DOI - 10.1049/mnl.2014.0082
Subject(s) - endohedral fullerene , fullerene , hexagonal crystal system , materials science , cage , atomic physics , crystallography , computational chemistry , chemistry , physics , organic chemistry , mathematics , combinatorics
Theoretical studies of model endohedral fullerenes N@C 60 , N + @C 60 and N ++ @C 60 were performed, from their stability aspect. The possibility of N, N + and N ++ entering a fullerene cage without breaking any C–C bonds was investigated. Assuming the inclusion energy and the height of the energetic barrier of transfer of N, N + and N ++ through the hexagons of a C 60 cage as the determinants of the stability of studied complexes their values were calculated by the quantum chemical DFT/B3LYP/6‐31G* method. The calculated inclusion energies with the BSSE correction in the cases of N ++ , N + and N are −603.4, −149.6 and 3.9 kcal/mol, respectively.