Electronic structure and surface properties of the mixed-valence doughnut shaped polyoxomolybdate nanocapsule Mo57V6

Inorganica Chimica Acta

Volumn 363, Issue 15, 2010, Pages 4368-4373

  Fernández, Jorge A ^a   Miró, Pere ^b   Bonet Ávalos, Josep ^a   Bo, Carles ^a,b   Poblet, Josep M ^a  

^a UNIVERSITAT ROVIRA I VIRGILI   (Spain)

^b INSTITUTE OF CHEMICAL RESEARCH OF CATALONIA ICIQ   (Spain)

Author keywords

DFT calculations; Molecular dynamics simulations; Nanostructures; Supramolecular chemistry

Indexed keywords

BINARY ALLOYS; CROWN ETHERS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; IONS; LIGANDS; MOLECULES; NANOSTRUCTURES; POLYOXOMETALATES; SOLVENTS; SUPRAMOLECULAR CHEMISTRY;

BUILDING BLOCKES; DFT CALCULATION; DIFFERENT SOLVENTS; INTERNAL CAVITIES; MOLECULAR DYNAMICS SIMULATIONS; MULTIFUNCTIONALITY; ORDERED STRUCTURES; POLYOXOMOLYBDATES;

MOLECULAR DYNAMICS;

EID: 78649458739     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ica.2010.07.019     Document Type: Article

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