A first-principle study on size-dependent thermodynamic properties of small TiO2 nanoclusters

Cuihua Xuebao / Chinese Journal of Catalysis

Volumn 30, Issue 5, 2009, Pages 384-390

  Weng, Meng Hsiung ^a   Chen, Chuan ^b,c   Ju, Shin Pon ^a  

^a SUN YAT SEN UNIVERSITY   (China)

^b MEIHO UNIVERSITY   (Taiwan)

^c NATIONAL CHENG KUNG UNIVERSITY   (Taiwan)

Author keywords

First principle molecular dynamics; Melting point; Nanoparticle; Vienna ab initio simulation package, titania

Indexed keywords

DENSITY FUNCTIONAL THEORY SIMULATIONS; FIRST-PRINCIPLE MOLECULAR DYNAMICS; FIRST-PRINCIPLE STUDY; GLOBAL MINIMA; INTERNAL ENERGIES; LINDEMANN CRITERIA; MD SIMULATION; PHASE CHANGE; SIMULATION TEMPERATURE; TIO; VIENNA AB INITIO SIMULATION PACKAGE, TITANIA;

DENSITY FUNCTIONAL THEORY; DYNAMICS; METAL REFINING; MOLECULAR DYNAMICS; NANOPARTICLES; SOLID STATE PHYSICS; STEELMAKING; THERMOCHEMISTRY; THERMODYNAMIC PROPERTIES; TITANIUM; TITANIUM DIOXIDE; TITANIUM OXIDES;

MELTING POINT;

EID: 67649416380     PISSN: 02539837     EISSN: None     Source Type: Journal    
DOI: 10.1016/s1872-2067(08)60107-2     Document Type: Article

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