Structural, electronic, and vibrational properties of liquid and amorphous silicon: Tight-binding molecular-dynamics approach

1994 ◽  
Vol 49 (3) ◽  
pp. 1743-1749 ◽  
Author(s):  
Eunja Kim ◽  
Young Hee Lee
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Silicon ◽  
Tight Binding ◽  
Vibrational Properties

Vacancies in amorphous silicon: A tight-binding molecular-dynamics simulation

1999 ◽  
Vol 59 (4) ◽  
pp. 2713-2721 ◽  
Author(s):  
Eunja Kim ◽  
Young Hee Lee ◽  
Changfeng Chen ◽  
Tao Pang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amorphous Silicon ◽  
Tight Binding ◽  
Dynamics Simulation

Tight-binding molecular-dynamics simulations of amorphous silicon carbides

2002 ◽  
Vol 66 (19) ◽  
Author(s):  
V. I. Ivashchenko ◽  
P. E. A. Turchi ◽  
V. I. Shevchenko ◽  
L. A. Ivashchenko ◽  
G. V. Rusakov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Amorphous Silicon ◽  
Tight Binding ◽  
Silicon Carbides ◽  
Dynamics Simulations

scholarly journals Localized electronic and vibrational states in amorphous diamond

2021 ◽  
Vol 23 (8) ◽  
pp. 4835-4840
Author(s):  
Rong Cheng ◽  
Wen-Cai Lu ◽  
K. M. Ho ◽  
C. Z. Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Tight Binding ◽  
Vibrational Properties ◽  
Vibrational States ◽  
Liquid Carbon ◽  
Amorphous Sample ◽  
Dynamics Simulations

Amorphous diamond structures with more than 97% of sp3 bonding fraction are generated by quenching liquid carbon using tight-binding molecular-dynamics simulations. The electronic and vibrational properties of the amorphous sample are investigated.

A Tight-Binding Model for Molecular Dynamics of Carbon-Hydrogen Systems

1994 ◽  
Vol 358 ◽  
Author(s):  
G. Kopidakis ◽  
C.Z. Wang ◽  
C.M. Soukoulis ◽  
K.M. Ho
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Tight Binding ◽  
Carbon Clusters ◽  
Vibrational Properties ◽  
Tight Binding Model ◽  
Binding Model ◽  
Hydrocarbon Molecules ◽  
Hydrogen Systems

ABSTRACTA model for studying carbon-hydrogen systems with molecular dynamics (MD) is developed based on an empirical tight-binding approach for the calculation of the interatomic forces. The parameters involved are obtained by fitting to the structure of methane. The transferability of the model is tested by reproducing accurately several electronic, structural, and vibrational properties of hydrocarbon molecules. Ab initio results on carbon clusters with hydrogen are compared with the results obtained with our model.

Sign in / Sign up

Export Citation Format

Share Document