- AutorIn
- Liang-Fa Gong
- Wei Li
- Edison Osorio
- Xin-Min Wu
- Thomas Heine
- Lei Liu
- Titel
- The effects of halogen elements on the opening of an icosahedral B12 framework
- Zitierfähige Url:
- https://nbn-resolving.org/urn:nbn:de:bsz:15-qucosa2-215000
- Quellenangabe
- The Journal of Chemical Physics Erscheinungsort: Melville
Verlag: AIP Publishing
Erscheinungsjahr: 2017
Jahrgang: 147
Heft: 14
ISSN: 0021-9606
Artikelnummer: 144302 - Erstveröffentlichung
- 2017
- Abstract (EN)
- The fully halogenated or hydrogenated B12X12²- (X = H, F, Cl, Br and I) clusters are confirmed to be icosahedral.Onthe other hand, the bare B12 cluster is shown to have a planar structure.Aprevious study showed that a transformation from an icosahedron to a plane happens when 5 to 7 iodine atoms are remained [P. Farràs et al., Chem. - Eur. J. 18, 13208–13212 (2012)]. Later, the transition was confirmed to be seven iodine atoms based on an infrared spectroscopy study [M. R. Fagiania et al., Chem. Phys. Lett. 625, 48–52 (2015)]. In this study, we investigated the effects of different halogen atoms on the opening of the B12 icosahedral cage by means of density functional theory calculations.We found that the halogen elements do not have significant effects on the geometries of the clusters. The computed infrared (IR) spectra show similar representative peaks for all halogen doped clusters. Interestingly, we found a blue-shift in the IR spectra with the increase in the mass of the halogen atoms. Further, we compared the Gibbs free energies at different temperatures for different halogen atoms. The results show that the Gibbs free energy differences between open and close structures of B12X7- become larger when heavier halogen atoms are presented. This interesting finding was subsequently investigated by the energy decomposition analysis.
- Andere Ausgabe
- Link zur Originalpublikation The Journal of Chemical Physics
Link: http://dx.doi.org/10.1063/1.4998948 - Freie Schlagwörter (EN)
- effects, halogen elements, icosahedral B12 framework
- Klassifikation (DDC)
- 541
- Verlag
- AIP Publishing, Melville
- Version / Begutachtungsstatus
- publizierte Version / Verlagsversion
- URN Qucosa
- urn:nbn:de:bsz:15-qucosa2-215000
- Veröffentlichungsdatum Qucosa
- 19.06.2018
- Dokumenttyp
- Artikel
- Sprache des Dokumentes
- Englisch