DFT Study of Ce2@C80 Comparison with La2@C80
2007 (English)Conference paper, Poster (Refereed)
Many rare earth elements have been encapsulated in fullerene cages and their possible applications include quantum bits in quantum computing; MRI agents in bio-medical sciences and as superconductors; which have made them interesting species both as a molecule and as a material.1 Among such available fullerenes; Ih-C80 has interesting chemistry as the unstable isomer gets stabilized by encapsulating two metal atoms such as M2@C80 (M=La; Ce etc.).3 Ce2@C80 is one such species and is reported to be extracted over a decade ago; but until now only a few studies exploring its nature have been reported.4;5 Top and Side view of Ce2@C80 Hence; we have applied density functional theory to expand the investigation of Ce2@C80 further to have a closer look at its structural and electronic properties. Our calculations reveal preferential binding sites of the two Ce inside the Ih-C80 cage; which differs from other cerium containing fullerenes such as Ce@C82.6 The reason for this will be discussed and compared with experiments and with the results available for La2@C80.
Place, publisher, year, edition, pages
IdentifiersURN: urn:nbn:se:ltu:diva-34320Local ID: 87dde903-5217-4490-bdcb-89e5d4a54b66OAI: oai:DiVA.org:ltu-34320DiVA: diva2:1007570
Nanoscale Simulators in Ireland. Meeting : 17/12/2007 - 18/12/2007
Upprättat; 2007; 20130812 (andbra)2016-09-302016-09-30Bibliographically approved