Magic polyicosahedral core-shell clusters

Physical Review Letters

Volumn 93, Issue 10, 2004, Pages

  Rossi, G ^a   Rapallo, A ^b   Mottet, C ^c   Fortunelli, A ^b   Baletto, F ^d   Ferrando, R ^a  

^a INFM   (Italy)

^b CNR   (Italy)

^c AIX MARSEILLE UNIVERSITÉ   (France)

^d ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPOSITION; COPPER; ENERGY GAP; MAGNETIC MOMENTS; MELTING; NICKEL; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; SILVER; THERMODYNAMICS;

CHEMICAL ORDERING; CORE-SHELL CLUSTERS; ELECTRONIC STABILITY; MELTING POINTS;

NANOSTRUCTURED MATERIALS;

EID: 19544386125     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.93.105503     Document Type: Article

References (23)

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10. Form and parameters are given in [8,9].
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12. DFT calculations are carried out by the DFT module of the NWCHEM package [R. A. Kendall et al., Comput Phys. Commun. 128, 260 (2000)]. (7s6p6d)/(5s3p2d) Gaussian-type orbital basis sets and effective core potentials are used for all elements. A charge density fitting basis is used for the Coulomb integrals (courtesy of Dr. F. Weigend). More details are in E. Aprà and A. Fortunelli, J. Chem. Phys. 107, 2394 (2003).
13. DFT calculations are carried out by the DFT module of the NWCHEM package [R. A. Kendall et al., Comput Phys. Commun. 128, 260 (2000)]. (7s6p6d)/(5s3p2d) Gaussian-type orbital basis sets and effective core potentials are used for all elements. A charge density fitting basis is used for the Coulomb integrals (courtesy of Dr. F. Weigend). More details are in E. Aprà and A. Fortunelli, J. Chem. Phys. 107, 2394 (2003).
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22. See EPAPS Document No. E-PRLTAO-93-057434 for pictures of core-shell polyicosahedra structures. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage http://www.aip.org/pubservs/epaps.html or from ftp.aip.org in the directory/epaps/. See the EPAPS homepage for more information.
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