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Density Functional Theory Explanation of the Different Preferential Binding Sites for Ce and La In M2@C80 (M=Ce; La)
Tyndall National Institute, University College Cork.
2008 (English)Conference paper, Oral presentation only (Refereed)
Abstract [en]

Fullerenes encapsulating metal atoms have many possible uses in technology and even in bio-medical applications.1 Some fullerenes have been found to have two incarcerated metal atoms such as M2@C80 (M = La; Ce; etc.).2 Here we report the structural and electronic properties of Ce2@C80 calculated using density functional theory. We have found that Ce2@C80 has a D3d symmetric ground state structure and that Ce binds to a different type of binding site compared to other cerium containing fullerenes; such as Ce@C823 and even in Ce@C80. Fig: This binding site also differs compared to La in La2@C80; which is D2h symmetric. Since each of the six-membered rings in Ih-C80 satisfies the proposed criteria for (M=La; Ce) binding3; we here analyze and discuss the reason of Ce binding to another site based on its frontier level orbitals in connection with the orbitals of La2@C80. We also discuss oxidation state of Ce in Ce2@C80; in comparison with the traditional Ce tri-halides compounds (CeCl3; CeF3) and the investigation on the simulated vibrational spectrum of the ground state isomer of Ce2@C80.

Place, publisher, year, edition, pages
2008.
Identifiers
URN: urn:nbn:se:ltu:diva-29583Local ID: 31958cfc-0366-4842-b39a-ec78abe28cedOAI: oai:DiVA.org:ltu-29583DiVA, id: diva2:1002807
Conference
International Conference from Nanoparticles and Nanomaterials to Nanodevices : 16/06/2008 - 18/06/2008
Note
Upprättat; 2008; 20130619 (andbra)Available from: 2016-09-30 Created: 2016-09-30 Last updated: 2017-11-25Bibliographically approved

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