Temperature-dependent vibrational spectra and melting behavior of small silicon clusters based on ab initio molecular dynamics simulations

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 79, Issue 6, 2009, Pages

  Kang, Dongdong ^a   Hou, Yong ^a   Dai, Jiayu ^a   Yuan, Jianmin ^a  

^a NATIONAL UNIVERSITY OF DEFENSE TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; ATOMIC STRUCTURE; BULK MATERIALS; CAR-PARRINELLO MOLECULAR DYNAMICS; CONFIGURATION SPACE; ELECTRONIC ENERGY LEVELS; FINITE TEMPERATURES; FORMATION TEMPERATURE; FOURIER TRANSFORMATIONS; GROUND-STATE STRUCTURES; MELTING BEHAVIOR; MELTING PROCESS; ROOT MEAN SQUARES; SHARP INCREASE; SILICON CLUSTERS; START POINT; STRUCTURE CHANGE; TEMPERATURE DEPENDENT; THERMAL MOTION; TRANSITION STATE; VELOCITY AUTOCORRELATION FUNCTIONS;

ATOMS; BOND LENGTH; CRYSTAL ATOMIC STRUCTURE; DYNAMICS; FOURIER ANALYSIS; GROUND STATE; MELTING; METAL MELTING; MOLECULAR DYNAMICS; MOLECULAR SPECTROSCOPY; REGRESSION ANALYSIS; VIBRATIONAL SPECTRA;

ATOMIC SPECTROSCOPY;

EID: 67249101676     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.79.063202     Document Type: Article

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