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          Document History for Document ID 476710

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Document Version Version Comment Date Status
476710.0 [No comment] 16.06.2010 12:08 Released

ID: 476710.0, Fritz-Haber-Institut / Theory
Structural metastability of endohedral silicon fullerenes
Authors:Willand, Alex; Gramzow, Matthias; Ghasemi, S. Alireza; Genovese, Luigi; Deutsch, Thierry; Reuter, Karsten; Goedecker, Stefan
Language:English
Date of Publication (YYYY-MM-DD):2010-05-19
Title of Journal:Physical Review B
Journal Abbrev.:Phys. Rev. B
Volume:81
Issue / Number:20
Start Page:201405(R)-1
End Page:201405(R)-4
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:Endohedrally doped Si20 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.
External Publication Status:published
Document Type:Article
Communicated by:Matthias Scheffler
Affiliations:Fritz-Haber-Institut/Theory
External Affiliations:Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland

European Synchrotron Radiation Facility, 6 rue Horowitz, 38043 Grenoble, France

INAC/SP2M/L_Sim, Commissariat à l’Energie Atomique, 17 rue des Martyrs, 38054 Grenoble, France

Dept. Chemie, Technische Universität München, Lichtenbergstr. 4, 85747 Garching, Germany
Identifiers:URL:http://dx.doi.org/10.1103/PhysRevB.81.201405 [only subscriber]
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