A density functional view of transition state theory: Simulating the rates at which Si adatoms hop on a silicon surface

Journal of Chemical Physics

Volumn 119, Issue 18, 2003, Pages 9783-9794

  Somasi, Sweta ^a   Khomami, Bamin ^a   Lovett, Ronald ^b  

^a WASHINGTON UNIVERSITY IN ST LOUIS   (United States)

^b WASHINGTON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; BOUNDARY CONDITIONS; COMPUTER SIMULATION; CRYSTAL LATTICES; DIFFUSION; ELECTRON ENERGY LEVELS; FREE ENERGY; MOLECULAR DYNAMICS; PHASE TRANSITIONS; PROBABILITY DENSITY FUNCTION; THERMAL EFFECTS; THERMODYNAMIC PROPERTIES;

ADATOMS; STILLINGER-WEBER POTENTIAL; TRANSITION STATE THEORY;

SILICON;

EID: 0344667496     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1615472     Document Type: Article

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