Ab initio results for the electronic structure of C_50Cl_10
| dc.creator | Bailey, Steven W. D. | |
| dc.creator | Lambert, Colin J. | |
| dc.date | 2004-05-11 | |
| dc.date | 2004-05-13 | |
| dc.date.accessioned | 2026-07-07T02:58:06Z | |
| dc.date.available | 2026-07-07T02:58:06Z | |
| dc.description | In this paper we use ab initio density functional theory (DFT) to calculate the electronic properties of C_50Cl_10. In comparison with the unstable C_50 which has a small t_lu(LUMO) - h_u(HOMO) energy gap and a high total free energy compared with C_60, the belt of chlorines atoms stabilize the C_50Cl_10 fullerene by increasing the energy gap to approximately that of C_60 and lowering the total free energy. We also examine the effects of inter-cage separation on the band structure for infinite periodic C_50Cl_10 chains where a high degree of dispersion is found to persist for separations beyond the predicted C_60 - C_60 distance of closest approach. | |
| dc.description | 2pages, 2 figures, 1 table | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0405232 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0405232 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/23941 | |
| dc.subject | Mesoscale and Nanoscale Physics | |
| dc.title | Ab initio results for the electronic structure of C_50Cl_10 | |
| dc.type | text |