Theoretical prediction of icosahedral U@C 20 and analogous systems with high HOMO-LUMO gap

Journal of Physical Chemistry C

Volumn 116, Issue 31, 2012, Pages 16716-16725

  Manna, Debashree ^a   Ghanty, Tapan K ^a  

^a BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ANALOGOUS SYSTEMS; AROMATICITIES; ATOMIC SHELL; CALCULATED VALUES; CENTRAL METALS; ENDOHEDRAL METALLOFULLERENES; HOMO-LUMO GAPS; METAL ATOMS; ORBITALS; RELATIVISTIC DENSITY FUNCTIONAL THEORY; SPECTROSCOPIC PROPERTY; THEORETICAL PREDICTION; VALENCE ELECTRON; ZEROTH-ORDER REGULAR APPROXIMATIONS;

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; EUROPIUM; GADOLINIUM; MOLECULAR ORBITALS;

STABILITY CRITERIA;

EID: 84865001285     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp302138p     Document Type: Article

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