Electronic shell and dynamical coexistence effects in the melting of aluminum clusters: An interpretation of the calorimetric experiments through computer simulation

Journal of Physical Chemistry Letters

Volumn 4, Issue 14, 2013, Pages 2397-2403

  Aguado, Andrés ^a   López, José M ^a  

^a UNIVERSITY OF VALLADOLID   (Spain)

Author keywords

aluminum; density functional theory; heat capacity; melting transition; metal clusters; molecular dynamics; thermodynamics

Indexed keywords

ATOMIC REARRANGEMENTS; DOUBLE PEAK STRUCTURE; ELECTRONIC CONTRIBUTIONS; ELECTRONIC SHELL STRUCTURE; INTIMATE COUPLINGS; MELTING PROPERTIES; MELTING TRANSITIONS; METAL CLUSTER;

ALUMINUM; ATOMS; CHEMICAL MODIFICATION; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; FREEZING; MELTING; MOLECULAR DYNAMICS; SPECIFIC HEAT; THERMODYNAMICS;

LIQUIDS;

EID: 84880560058     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz401218u     Document Type: Article

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