Theoretical study of metallofullerenes M@C32

Autor:	Ying-Nan Chiu, Menghai Lin, Manzheng Fu, Shan-Tao Lai, Jimei Xiao
Rok vydání:	1998
Předmět:	Chemistry Ab initio Electronic structure Electron Condensed Matter Physics Biochemistry Quantum chemistry Metal visual_art Atom Physics::Atomic and Molecular Clusters visual_art.visual_art_medium GAMESS Physics::Atomic Physics Physical and Theoretical Chemistry Atomic physics
Zdroj:	Journal of Molecular Structure: THEOCHEM. 422:57-67
ISSN:	0166-1280
Popis:	14 systems of metal atoms, embedded inside the C 32 cage, have been calculated and analyzed using the ab initio quantum chemistry Gamess program. We study their electronic structure, compare their stability. The metal atom with even electrons interjected inside the C 32 cage is more stable than the metal atom with odd electrons. Ti@C 32 system is the most stable in the 14 metallofullerenes.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::73ec2abb4fd1adb7d57379110105f5d6 https://doi.org/10.1016/s0166-1280(97)00088-2 Zobrazit plný text záznamu Full Text from ScienceDirect