Critical size of transitional copper clusters for ground state structure determination: Empirical and ab initio study

Molecular Simulation

Volumn 38, Issue 3, 2012, Pages 241-247

  Park, Young Ho ^a   Hijazi, Iyad A ^b  

^a Horeshoe Cir Jett Hall   (United States)

^b GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

copper cluster; density functional theory; low lying structure; molecular simulation

Indexed keywords

AB INITIO STUDY; CLUSTER SIZES; COPPER CLUSTER; CRITICAL SIZE; DENSITY FUNCTIONALS; ELECTRONIC EFFECTS; EMBEDDED-ATOM METHOD POTENTIALS; EMPIRICAL METHOD; GEOMETRICAL EFFECT; GLOBAL MINIMUM STRUCTURE; GROUND-STATE STRUCTURES; INITIAL STRUCTURES; LARGE CLUSTERS; MOLECULAR SIMULATIONS; MONTE CARLO; SEARCH METHOD; SIMULATED ANNEALING METHOD; SIZE EFFECTS; STRUCTURAL EVOLUTION;

COPPER; GROUND STATE; MOLECULAR DYNAMICS; MONTE CARLO METHODS; SIMULATED ANNEALING;

DENSITY FUNCTIONAL THEORY;

EID: 84862968257     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2011.616502     Document Type: Article

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