Structural metastability of endohedral silicon fullerenes

Willand, Alex and Gramzow, Matthias and Ghasemi, S. Alireza and Genovese, Luigi and Deutsch, Thierry and Reuter, Karsten and Goedecker, Stefan. (2010) Structural metastability of endohedral silicon fullerenes. Physical Review B, Vol. 81, H. 20 , 201405.

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Official URL: http://edoc.unibas.ch/dok/A5841305

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Endohedrally doped Si-20 fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geometry optimization method within density-functional theory. For a wide range of metal-doping atoms, it was sufficient to explore the Born-Oppenheimer surface for only a moderate number of local minima to find structures that clearly differ from the initial endohedral cages but are considerably more favorable in terms of energy. Previously proposed structures are thus all metastable.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Institute of Physics
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:17 Apr 2020 03:10
Deposited On:14 Sep 2012 06:47

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