Endohedral Complex of Fullerene C60 with Tetrahedral N4, N4@C60

Autor:	Zi-Yang Liu, Xiao-Yuan Ren
Rok vydání:	2005
Předmět:	Crystallography Fullerene Computational chemistry Chemistry Electron affinity Doping Tetrahedron Molecular orbital Physical and Theoretical Chemistry Condensed Matter Physics Endothermic process Electronic properties
Zdroj:	Structural Chemistry. 16:567-570
ISSN:	1572-9001 1040-0400
DOI:	10.1007/s11224-005-6022-8
Popis:	B3LYP/6-31G(d) hybrid HF/DFT and BLYP/6-31G(d, p) DFT calculations were carried out to determine the structural and electronic properties of the endohedral complex of C60 with Tetrahedral N4 (T d N4), N4@C60. It was demonstrated that N4 was seated in the center of the fullerene cage and the tetrahedral structure of N4 is remained in the cage. The formation of this complex is endothermic with inclusion energy of 37.92 kcal/mol. N4 endohedral doping perturbs the molecular orbitals of C60 not so much, the calculated HOMO–LUMO gaps, the electron affinity (EA) and the ionizational potential (IP) of N4@C60 are similar to that of C60.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::0548e5bd63c1a6dfaf56095cd726e9ec https://doi.org/10.1007/s11224-005-6022-8 Zobrazit plný text záznamu Full text from SpringerLink