STRUCTURAL PROPERTIES OF DIAMOND NANORODS: MOLECULAR-DYNAMICS SIMULATIONS

2003 ◽  
Vol 14 (04) ◽  
pp. 441-447 ◽  
Author(s):  
OSMAN BARIŞ MALCIOĞLU ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Molecular Dynamics ◽  
Structural Properties ◽  
Cross Section ◽  
Diamond Crystal ◽  
Potential Energy Function ◽  
Many Body ◽  
The Stability ◽  
Dynamics Simulations ◽  
Body Potential ◽  
Cross Section Geometry

The structural properties of carbon nanorods obtained from diamond crystal have been investigated by performing molecular-dynamics computer simulations. Calculations have been realized by using an empirical many-body potential energy function for carbon. Diamond nanorods have been generated from three low-index planes of diamond crystal. It has been found that the average coordination number, cross-section geometry, and surface orientation from which the nanorod is generated play a role in the stability of diamond nanorods under heat treatment. The most stable diamond nanorod has been obtained from the (111) surface.

EFFECT OF CHIRALITY ON THE STABILITY OF CARBON NANOTUBES: MOLECULAR-DYNAMICS SIMULATIONS

2001 ◽  
Vol 12 (06) ◽  
pp. 865-870 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
OSMAN BARIŞ MALCIOĞLU
Keyword(s):  
Heat Treatment ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Potential Energy Function ◽  
Single Wall Carbon Nanotubes ◽  
Many Body ◽  
Chiral Structure ◽  
The Stability ◽  
Dynamics Simulations ◽  
Body Potential

The effect of chirality on the structural stability of single-wall carbon nanotubes have been investigated by performing molecular-dynamics computer simulations. Calculations have been realized by using an empirical many-body potential energy function for carbon. It has been found that carbon nanotube in chiral structure is more stable under heat treatment relative to zigzag and armchair models. The diameter of the tubes is slightly enlarged under heat treatment.

Molecular-Dynamics Simulations of Collisions of Buckminsterfullerene with Diamond Surfaces

1990 ◽  
Vol 206 ◽  
Author(s):  
R.C. Mowrey ◽  
D.W. Brenner ◽  
B.I. Dunlap ◽  
J.W. Mintmire ◽  
C.T. White
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Center Of Mass ◽  
Potential Energy Function ◽  
Diamond Surface ◽  
Many Body ◽  
Diamond Surfaces ◽  
Gas Phase Dissociation ◽  
Dynamics Simulations ◽  
Body Potential

ABSTRACTWe have performed molecular dynamics simulations using a recently developed empirical many-body potential energy function to study the collision of the C60 isomer buckmin-sterfullerene with a hydrogen-terminated diamond surface. The simulations indicate that the cluster can react with the surface and has a larger probability of gaining atoms from the surface than of losing atoms to the surface. We have investigated the dependence of the reaction probability on the initial center-of-mass translational velocity of the cluster. The structures and energy distributions of the product clusters have been determined. Both inelastically and reactively scattered clusters have large amounts of internal energy which suggests that gas-phase dissociation is likely.

GOLD DEPOSITION ON GaAs(001) SURFACES: MOLECULAR-DYNAMICS SIMULATIONS

2002 ◽  
Vol 13 (06) ◽  
pp. 759-769 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
LYNDA AMIROUCHE ◽  
LEILA ROUAIGUIA
Keyword(s):  
Molecular Dynamics ◽  
Gold Atom ◽  
Potential Energy Function ◽  
Gold Deposition ◽  
Many Body ◽  
Atomic Interactions ◽  
Dynamics Simulations ◽  
Three Body ◽  
Body Potential ◽  
Different Characteristics

We have simulated the gold deposition on arsenic and gallium terminated GaAs(001) surfaces at low and room temperatures. It has been found that gallium terminated surface is relatively less stable in comparison to the arsenic terminated surface. On the other hand, a single gold adatom on the surface has different characteristics than full coverage gold atoms on the surface; a single gold atom diffuses into the surface at room temperature. Simulations have been performed by considering classical molecular-dynamics technique using an empirical many-body potential energy function comprising two- and three-body atomic interactions.

STRUCTURAL PROPERTIES OF CARBON NANORODS: MOLECULAR-DYNAMICS SIMULATIONS

2002 ◽  
Vol 13 (03) ◽  
pp. 367-373 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
OSMAN BARIŞ MALCIOĞLU
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Low Temperature ◽  
Potential Energy ◽  
Computer Simulations ◽  
Energy Function ◽  
Potential Energy Function ◽  
Many Body ◽  
Dynamics Simulations ◽  
Body Potential

The formation of carbon nanorods from various types of carbon nanotubes has been investigated by performing molecular-dynamics computer simulations. Calculations have been realized by using an empirical many-body potential energy function for carbon. It has been found that carbon nanorod formed from carbon nanotubes with different chirality is not stable even at low temperature.

MOLECULAR-DYNAMICS SIMULATIONS OF CARBON NANOCAGE STRUCTURES: NANOBALLS AND NANOTOROIDS

2001 ◽  
Vol 12 (05) ◽  
pp. 685-690 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
DERVIŞ CAN VURAL
Keyword(s):  
Heat Treatment ◽  
Molecular Dynamics ◽  
Potential Energy ◽  
Computer Simulations ◽  
Potential Energy Function ◽  
The Other ◽  
Many Body ◽  
Dynamics Simulations ◽  
Carbon Nanocage ◽  
Body Potential

The structural stability of carbon nanocages, fullerens and toroids, have been investigated by performing molecular-dynamics computer simulations. The systems considered are C 120 and C 240 in ball and toroidal structures. Calculations have been realized by using an empirical many-body potential energy function for carbon. It has been found that C 120 ball is very unstable, and the other structures are relatively more strong against heat treatment.

Molecular Dynamics Simulations of Low-Energy Ion/Surface Interactions During Vapor Phase Crystal Growth: 10 eV Si Incident on Si(001)2×1

1989 ◽  
Vol 157 ◽  
Author(s):  
M. Kitabatake ◽  
P. Fons ◽  
J. E. Greene
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Unit Cell ◽  
Many Body ◽  
Energy Redistribution ◽  
Surface Unit ◽  
Phase Crystal ◽  
Dynamics Simulations ◽  
Body Potential ◽  
Surface Unit Cell

ABSTRACTMolecular dynamics simulations, utilizing the Tersoff many-body potential, were used to investigate the effects of 10 eV Si atom bombardment of a (001)2×1 terminated Si lattice. The irradiation events were initiated at an array of points in the primitive surface unit cell. Each event was followed to determine kinetic energy redistribution in the lattice as a function of time, projectile and lattice atom trajectories, and the nature, number, and depth of residual defects. Dimer breaking, epitaxial growth, position exchange, and the formation of residual hexagonal and split interstitials were observed. There were no residual vacancies. Impact points leading to each of the above results clustered in distinctly different regions of the surface unit cell. Bulk interstitials were annealed out over time scales corresponding to monolayer deposition during Si MBE.

scholarly journals Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism

2021 ◽  
Author(s):  
Saswata Dasgupta ◽  
Eleftherios Lambros ◽  
John Perdew ◽  
Francesco Paesani
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Water Clusters ◽  
Potential Energy Function ◽  
Data Driven ◽  
Coupled Cluster ◽  
Many Body ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Body Potential

Density functional theory (DFT) has been extensively used to model the properties of water. Albeit maintaining a good balance between accuracy and efficiency, no density functional has so far achieved the degree of accuracy necessary to correctly predict the properties of water across the entire phase diagram. Here, we present density-corrected SCAN (DC-SCAN) calculations for water which, minimizing density-driven errors, elevate the accuracy of the SCAN functional to that of “gold standard” coupled-cluster theory. Building upon the accuracy of DC-SCAN within a many-body formalism, we introduce a data-driven many-body potential energy function, MB-SCAN(DC), that quantitatively reproduces coupled cluster reference values for interaction, binding, and individual many-body energies of water clusters. Importantly, molecular dynamics simulations carried out with MB-SCAN(DC) also reproduce the properties of liquid water, which thus demonstrates that MB-SCAN(DC) is effectively the first DFT-based model that correctly describes water from the gas to the liquid phase.

THE EFFECT OF PBC ON THE SIMULATION OF NANOTUBES

2000 ◽  
Vol 11 (03) ◽  
pp. 547-551 ◽  
Author(s):  
ŞAKIR ERKOÇ
Keyword(s):  
Molecular Dynamics ◽  
Boundary Condition ◽  
Computer Simulation ◽  
Carbon Nanotube ◽  
Low Temperature ◽  
Periodic Boundary Condition ◽  
Periodic Boundary ◽  
Potential Energy Function ◽  
Many Body ◽  
Body Potential

The effect of the periodic boundary condition (PBC) on the structure and energetics of nanotubes has been investigated by performing molecular-dynamics computer simulation. Calculations have been realized by using an empirical many-body potential energy function for carbon. A single-wall carbon nanotube has been considered in the simulations. It has been found that the periodic boundary condition has no effect at low temperature (1 K), however, it plays an important role even at intermediate temperature (300 K).

Molecular dynamics simulation of manipulation of metallic nanoclusters on stepped surfaces

Open Physics ◽  
2011 ◽  
Vol 9 (2) ◽  
Author(s):  
Seyed Mahboobi ◽  
Ali Meghdari ◽  
Nader Jalili ◽  
Farshid Amiri
Keyword(s):  
Molecular Dynamics ◽  
Interatomic Potential ◽  
Dynamics Simulation ◽  
Many Body ◽  
Particle Deformation ◽  
Stepped Surfaces ◽  
Pure Transition ◽  
Materials Used ◽  
Dynamics Simulations ◽  
Body Potential

AbstractMolecular dynamics simulations are carried out to investigate the manipulation of metallic clusters on stepped surfaces. Five surface forms are considered in the simulations. The system parts are made of pure transition metals and Sutton-Chen many-body potential is used as interatomic potential. The conditions which are subjected to change in the tests include: materials used for particles and substrate, and surface step conditions. In addition to qualitative observations, two criteria which represent the particle deformation and substrate abrasion are utilized as evaluation tools and are computed for each case. Simulation results show the effect of the aforementioned working conditions on the particle behavior as well as changes in the pushing forces. Obtaining this sort of knowledge is highly beneficial for further experiments in order to be able to plan the conditions and routines which guarantee better success in the manipulation process.

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