Ab initio molecular and solid state studies of Fe$^{II}$ spin cross-over system [Fe(btz)$_2$(NCS)$_2$
| dc.creator | Kabalan, L. | |
| dc.creator | Matar, S. F. | |
| dc.creator | Zakhour, M. | |
| dc.creator | Létard, J. F. | |
| dc.date | 2007-10-12 | |
| dc.date.accessioned | 2026-07-07T09:27:58Z | |
| dc.date.available | 2026-07-07T09:27:58Z | |
| dc.description | Ab initio computations within the density functional theory are reported for the spin cross-over complex, [Fe(btz)$_{2}$(NCS)$_{2}$], where 3d$^6$ Fe$^{II}$ is characterized by High Spin (HS t$_{2g}^4$, e$_g^2$) and Low Spin (LS t$_{2g}^6$, e$_g^0$) states. Results of infra red and Raman spectra for the isolated molecule are complemented for the crystalline solid with a full account of the electronic band structure properties: the density of states assessing the crystal field effects and the chemical bonding assigning a specific role to the Fe-N interaction within the coordination sphere of Fe$^{II}$. | |
| dc.identifier | https://arxiv.org/abs/0710.2439 | |
| dc.identifier | http://arxiv.org/abs/0710.2439 | |
| dc.identifier | Z. Naturforschung B vol 63 154-160 (2008) | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/157292 | |
| dc.subject | Soft Condensed Matter | |
| dc.subject | Materials Science | |
| dc.title | Ab initio molecular and solid state studies of Fe$^{II}$ spin cross-over system [Fe(btz)$_2$(NCS)$_2$ | |
| dc.type | text |