Energetic stability of molybdenum nanoclusters studied with basin-hopping monte carlo and semi-empirical quantum methods

Journal of Computational and Theoretical Nanoscience

Volumn 6, Issue 7, 2009, Pages 1443-1451

  Elliott, J A ^a   Shibuta, Y ^b  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY OF TOKYO   (Japan)

Author keywords

Basin hopping monte carlo method; Carbon nanotube synthesis; Nanocluster; Semi empirical molecular orbital theory; Transition metal

Indexed keywords

BASIN HOPPING; BASIN-HOPPING MONTE CARLO METHOD; CARBON NANOTUBE SYNTHESIS; DISTORTED GEOMETRY; ENERGETIC STABILITY; EXPERIMENTAL STUDIES; GLOBAL MINIMA; GLOBALOPTIMUM; HIGH SYMMETRY; JAHN TELLER EFFECT; LENNARD JONES; MOLYBDENUM NANOCLUSTERS; MONTE CARLO; PAIR POTENTIAL; QUANTUM METHODS; RELATIVE STABILITIES; SEMI-EMPIRICAL; SEMI-EMPIRICAL MOLECULAR ORBITAL THEORY;

CARBON NANOTUBES; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLYBDENUM; MOLYBDENUM COMPOUNDS; NANOCLUSTERS; ORBITS; SPONTANEOUS EMISSION; SULFUR; TRANSITION METALS;

MONTE CARLO METHODS;

EID: 70349299913     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: 10.1166/jctn.2009.1191     Document Type: Article

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