Ab initio calculation of endohedral fullerenes with various metal atoms
| dc.creator | Gurin, V. S. | |
| dc.date | 2006-12-07 | |
| dc.date.accessioned | 2026-07-07T07:31:36Z | |
| dc.date.available | 2026-07-07T07:31:36Z | |
| dc.description | The model of endofullerenes M@C60 with M=Li,Na,Cs,Cu,Ag are proposed for study an effect of the nature of endoatoms upon features of the minimum energy structures. They were calculated by SCF Hartree-Fock method with ECP (Ag and Cs) and all-electronic basis sets assuming arbitrary symmetry distortion (C1 point group). All models display the off-center position for the endoatoms and the charge transfer between M and the carbon cage strongly dependent on the nature of endoatoms. Ionization potentials and atomic radii are proposed as the basic factors providing the properties of endofullerenes | |
| dc.description | 6 pages, incl. 1 fig., 1 table | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0612187 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0612187 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/118811 | |
| dc.subject | Materials Science | |
| dc.title | Ab initio calculation of endohedral fullerenes with various metal atoms | |
| dc.type | text |