Calculation of geometrical and spin features of a series of metal-endofullerenes
| dc.creator | Gurin, V. S. | |
| dc.date | 2008-12-01 | |
| dc.date | 2008-12-05 | |
| dc.date.accessioned | 2026-07-07T12:09:17Z | |
| dc.date.available | 2026-07-07T12:09:17Z | |
| dc.description | A series of endofullerenes M@C60 were calculated from the first principles (unrestricted Hartree Fock and DFT B3LYP) methods with effective core potential (M = Ag, Cs) and all-electronic basis set (M = Li, Na, Cu). An arbitrary symmetry distortion (down to C1 point group) was assumed. The geometrical and electronic properties of M@C60 are compared for this series of endoatoms including the off-center position of enoatoms within C60, effective charges and spin density. The latter values are featured for Ag@C60 and Cu@C60. | |
| dc.description | 9 pages including 1 figure | |
| dc.identifier | https://arxiv.org/abs/0812.0253 | |
| dc.identifier | http://arxiv.org/abs/0812.0253 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/209577 | |
| dc.subject | Materials Science | |
| dc.subject | Other Condensed Matter | |
| dc.title | Calculation of geometrical and spin features of a series of metal-endofullerenes | |
| dc.type | text |