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 stability of CmTin microclusters and nanoparticles: Molecular–dynamics simulations

2005 ◽  
Vol 1 (4) ◽  
pp. 204-209
Author(s):  
O.B. Malcıoğlu ◽  
Ş. Erkoç
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binary Systems ◽  
Minimum Energy ◽  
Potential Energy Function ◽  
Md Simulations ◽  
Atomic Interactions ◽  
Dynamics Simulations ◽  
Three Body ◽  
Initial Geometry

The minimum energy structures of CmTin microclusters and nanoparticles have been investigated theoretically by performing molecular–dynamics (MD) simulations. Selected crystalline and completely random initial geometries are considered. The potential energy function (PEF) used in the calculations includes two– and three–body atomic interactions for C-Ti binary systems. Molecular–dynamics simulations have been performed at 1 K and 300 K. It has been found that initial geometry has a very strong influence on relaxed geometry

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.

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.

A lattice dynamical study of Cu and Ni based on a new empirical many-body potential

1995 ◽  
Vol 73 (3-4) ◽  
pp. 143-146 ◽  
Author(s):  
I. Akgün
Keyword(s):  
Potential Energy Function ◽  
Many Body ◽  
Dynamical Study ◽  
Dynamical Behaviors ◽  
Atomic Interactions ◽  
The Face ◽  
Experimental Values ◽  
Three Body ◽  
Body Potential ◽  
Good Agreement

In the present work, a recently developed empirical many-body potential-energy function (PEF) is first used, as an application, to investigate the dynamical behaviors of the face-centred-cube d-band metals, Cu and Ni. The new PEF contains both two- and three-body atomic interactions. The two-body potential is a kind of hybrid function and the three-body potential is expressed in terms of the two-body interactions. The parameters defining the PEF for the metals are computed following a procedure similar to a method given by Girifalco and Weizer. The input data for evaluating the necessary parameters are independent of the phonon frequencies and elastic constants of the metals. The phonon frequencies along the principal symmetry directions of Cu and Ni are calculated using the computed two- and three-body force constants. The results are found to be in good agreement with the corresponding experimental values.

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.

EMPIRICAL MANY-BODY POTENTIAL ENERGY FUNCTION CALCULATION FOR LITHIUM CLUSTERS IN BCC AND FCC SURFACE SYMMETRIES, AND CHEMISORPTION ENERGY OF ATOMIC OXYGEN ON LITHIUM BCC CLUSTERS

1995 ◽  
Vol 10 (02) ◽  
pp. 125-131 ◽  
Author(s):  
NURI KOLSUZ ◽  
MEHMET ÇIVI ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Potential Energy ◽  
Energy Function ◽  
Potential Energy Function ◽  
Many Body ◽  
Atomic Interactions ◽  
Function Calculation ◽  
Three Body ◽  
Body Potential ◽  
Lithium Clusters ◽  
Chemisorption Energy

We have investigated the structure and energetics of lithium clusters containing 3 to 10 atoms in different bcc and fcc surface symmetries, and the interaction of an oxygen atom with lithium clusters in the bcc(100) and bcc(110) surface symmetries. Calculations have been performed by using an empirical many-body potential energy function, which comprises two- and three-body atomic interactions.

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.

Massively Parallel Molecular Dynamics and Simulations for Many-Body Potentials

1995 ◽  
Vol 408 ◽  
Author(s):  
L. T. Wille ◽  
C. F. Cornwell ◽  
W. C. Morrey
Keyword(s):  
Molecular Dynamics ◽  
Complexity Analysis ◽  
Many Body ◽  
Multiple Data ◽  
Parallel Molecular Dynamics ◽  
Dynamics Simulations ◽  
Three Body ◽  
Body Potential ◽  
Specific Timing ◽  
General Time

AbstractWe discuss the implementation of classical molecular dynamics simulations on Single- Instruction Multiple-Data computers with two-dimensional mesh connectivity. Specific timing results are given for the MasPar MP-1, complemented by a general time complexity analysis. Our main interest is in simulations with a number of particles N that is comparable to the number of processors P. In particular, we discuss results for large Si-clusters with up to 2000 particles, using a Stillinger-Weber potential. Particular attention is paid to the problem of handling in an efficient way the calculation of the three-body potential and force.

ENERGETICS OF ARSENIC TERMINATED GaAs(001) SURFACES

2000 ◽  
Vol 11 (06) ◽  
pp. 1225-1237 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
HATICE KÖKTEN
Keyword(s):  
Potential Energy ◽  
Energy Function ◽  
Potential Energy Function ◽  
Many Body ◽  
Surface Energies ◽  
Atomic Interactions ◽  
Surface Models ◽  
Three Body ◽  
Body Potential

We have investigated systematically the energetics of arsenic terminated GaAs(001) surfaces. Available surface models proposed in the literature have been considered, and relaxation and surface energies of each model have been calculated using an empirical many-body potential energy function comprising two and three-body atomic interactions.

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