Structural and vibrational properties of Si clathrates in a generalized tight-binding molecular-dynamics scheme

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.

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

MRS Proceedings ◽

10.1557/proc-358-73 ◽

1994 ◽

Vol 358 ◽

Cited By ~ 1

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.

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Structural and vibrational properties of C36 and its oligomers (C36) M = 2, 3, 4 by tight-binding molecular dynamics

The European Physical Journal D ◽

10.1007/s100530170023 ◽

2001 ◽

Vol 17 (2) ◽

pp. 205-212 ◽

Cited By ~ 11

Author(s):

T.A. Beu ◽

J. Onoe ◽

K. Takeuchi

Keyword(s):

Molecular Dynamics ◽

Tight Binding ◽

Vibrational Properties

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Vibrational properties of metallic nanoparticles

Zeitschrift für Kristallographie - Crystalline Materials ◽

10.1524/zkri.2007.222.11.646 ◽

2007 ◽

Vol 222 (11/2007) ◽

Cited By ~ 2

Author(s):

Ralf Meyer ◽

Peter Entel

Keyword(s):

Molecular Dynamics ◽

Metallic Nanoparticles ◽

Tight Binding ◽

Vibrational Properties ◽

Vibrational Dynamics ◽

Densities Of States ◽

Dynamics Simulations ◽

20 Nm ◽

Theoretical Results ◽

Vibrational Density

This brief overview discusses the structure and vibrational dynamics of metallic nanoparticles. The theoretical results are derived from molecular dynamics simulations using empirical tight-binding potentials. The vibrational densities of states of nanoparticles with sizes from 4 to 20 nm are shown. A method to identity surface, subsurface and core atoms is presented and it is shown that the average vibrational density of states of the atoms in these regions is fairly independent of the particle size.

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Tight-binding investigation of the structural and vibrational properties of graphene–single wall carbon nanotube junctions

Nanoscale Advances ◽

10.1039/d0na00881h ◽

2021 ◽

Author(s):

Juhi Srivastava ◽

Anshu Gaur

Keyword(s):

Charge Transfer ◽

Carbon Nanotube ◽

Phonon Mode ◽

Tight Binding ◽

Hybrid Nanostructures ◽

Structural Deformation ◽

Vibrational Properties ◽

Single Wall Carbon Nanotube ◽

Single Wall Carbon ◽

Carbon Nanotube Junctions

The phonon mode frequencies of SWNT and SLG in hybrid nanostructures are sensitive to various interactions, such as vdW forces, structural deformation and/or charge transfer between SWNT and SLG.

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Impact of vibronic coupling effects on light-driven charge transfer in pyrene-functionalized middle and large-sized Metalloid Gold Nanoclusters from Ehrenfest dynamics.

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02890a ◽

2021 ◽

Author(s):

Adrian Dominguez-Castro ◽

Thomas Frauenheim

Keyword(s):

Molecular Dynamics ◽

Charge Transfer ◽

Density Functional ◽

Theoretical Calculations ◽

Gold Nanoclusters ◽

Tight Binding ◽

Time Dependent ◽

Effective Strategy ◽

Dynamics Simulations ◽

Dependent Density

Theoretical calculations are an effective strategy to comple- ment and understand experimental results in atomistic detail. Ehrenfest molecular dynamics simulations based on the real-time time-dependent density functional tight-binding (RT-TDDFTB) approach...

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Diamond {111} Surface: Graphitization or Reconstruction?

MRS Proceedings ◽

10.1557/proc-383-349 ◽

1995 ◽

Vol 383 ◽

Cited By ~ 2

Author(s):

G. Jungnickel ◽

D. Porezag ◽

Th. Frauenheim ◽

W. R. L. Lambrecht ◽

B. Segall ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Tight Binding ◽

Diamond Growth ◽

Functional Theory ◽

Surface Phases ◽

Surface Graphitization

ABSTRACTThe reconstruction of the diamond {1111} surface is re-examined by means of density functional theory based tight-binding molecular dynamics. Evidence is found for competition between a graphitizing tendency leading to an unreconstructed but relaxed 1 × 1 surface and a π-bonded chain-like 2 × 1 reconstruction. The implications of the possible co-existence of these two distinct surface phases for diamond growth are discussed.

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