ON THE STRUCTURAL AND ENERGETIC FEATURES OF SMALL METAL CLUSTERS: Nin, Cun, Pdn, Ptn, AND Pbn; n=3–13

2004 ◽  
Vol 15 (06) ◽  
pp. 917-930 ◽  
Author(s):  
ZUHEIR EL-BAYYARI ◽  
HÜSEYIN OYMAK ◽  
HATICE KÖKTEN
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Molecular Dynamics Simulations ◽  
Energy Function ◽  
Metal Clusters ◽  
Minimum Energy ◽  
Potential Energy Function ◽  
Empirical Potential ◽  
Dynamics Simulations

Using an empirical potential energy function parametrized for each of the Ni , Cu , Pd , Pt , and Pb systems, minimum-energy structures of Ni n, Cu n, Pd n, Pt n, and Pb n (n=3–13) microclusters have been determined by performing molecular-dynamics simulations. The structural and energetic features of the obtained microclusters have been investigated.

Computer Simulation of Si and C Atoms on SiC Surfaces

1994 ◽  
Vol 339 ◽  
Author(s):  
C C Matthai ◽  
G J Moran ◽  
I Morrison
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Potential Energy ◽  
Energy Function ◽  
Minimum Energy ◽  
Potential Energy Function ◽  
Molecular Dynamics Method ◽  
Empirical Potential ◽  
Dynamics Method

ABSTRACTThe molecular dynamics method employing an empirical potential energy function to describe the Si-C interaction has been used to determine the minimum energy sites for Si and C adatoms on C-terminated SiC (001) substrates. It is found that whereas a single C adatom lies on the carbon dimer bond, this site only becomes energetically favourable for silicon adatoms when they interact to form a dimer pair.

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

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.

scholarly journals MELTING AND FRAGMENTATION OF NICKEL NANOPARTICLES: MOLECULAR–DYNAMICS SIMULATIONS

2000 ◽  
Vol 11 (08) ◽  
pp. 1567-1580 ◽  
Author(s):  
BILAL GÜNEŞ ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Molecular Dynamics Simulations ◽  
Nearest Neighbor ◽  
Length Distribution ◽  
Potential Energy Function ◽  
Model Potential ◽  
Coordination Numbers ◽  
Dynamics Simulations ◽  
Average Potential Energy

Melting and fragmentation behaviors of Ni 429 cluster have been studied with molecular-dynamics simulations using a size-dependent empirical model potential energy function. To monitor thermal behaviors of the cluster, we calculated some physical quantities such as average potential energy per atom, specific heat, radial atomic distribution, bond length distribution, average interatomic distance, nearest neighbor distance and average coordination number as a function of temperature. The roles of the surface and core atoms in the melting and fragmentation process of the cluster are also investigated by considering the surface and the bulk coordination numbers of the cluster.

Structures and energetics of CO2–Arn clusters (n = 1–21) based on a non-rigid potential model

2007 ◽  
Vol 85 (1) ◽  
pp. 47-55 ◽  
Author(s):  
M Böyükata ◽  
E Borges ◽  
J C Belchior ◽  
J P Braga
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Energy Function ◽  
Potential Model ◽  
Three Dimensional ◽  
Potential Energy Function ◽  
Quantitative Agreement ◽  
Chemical Physics ◽  
System A ◽  
Dynamics Simulations

Energetics and possible stable structures of CO2–Arn (n = 1–21) clusters are investigated by performing molecular-dynamics simulations. The pairwise-additive approximation is tested to construct the potential energy function for describing the non-rigid particle interactions in the system. A potential model by Pariseau et al. (Journal of Chemical Physics, Vol. 42, p. 2335, 1965) is used for the internal motion of the CO2 molecule and the Billing form potential (Chemical Physics, Vol. 185, p. 199, 1994) is used for all other pair interactions. The stable configurations are determined for the ground state of CO2–Arn clusters, and the growing pattern process of the clusters is determined via rearrangement collisions. Ar atoms tend to surround the CO2 molecule, and the clusters prefer to form three-dimensional compact structures. Obtained structures and energetics are in quantitative agreement with previous results (Journal of Chemical Physics, Vol. 109, p. 1343, 1998) that have used split-repulsion and ab initio potentials in which the molecule was treated as rigid.Key words: argon, CO2, cluster, potential energy function, molecular dynamics.

Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers

2010 ◽  
Vol 114 (8) ◽  
pp. 3522-3530 ◽  
Author(s):  
Carlos F. Sanz-Navarro ◽  
Per-Olof Åstrand ◽  
De Chen ◽  
Magnus Rønning ◽  
Adri C. T. van Duin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Carbon Nanofibers ◽  
Metal Clusters ◽  
Dynamics Simulations

Melting at Mg/Al interface in Mg-Al-Mg nanolayer by molecular dynamics simulations

2021 ◽  
Author(s):  
Xue-Qi Lv ◽  
Xiong-Ying Li
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Distribution Function ◽  
Potential Energy ◽  
Density Distribution ◽  
Molecular Dynamics Simulations ◽  
Regional Research ◽  
Melting Temperatures ◽  
Essential Step ◽  
Dynamics Simulations

Abstract The melting at the magnesium/aluminum (Mg/Al) interface is an essential step during the fabrications of Mg-Al structural materials and biomaterials. We carried out molecular dynamics simulations on the melting at the Mg/Al interface in a Mg-Al-Mg nanolayer via analyzing the changes of average atomic potential energy, Lindemann index, heat capacity, atomic density distribution and radial distribution function with temperature. The melting temperatures (T m) of the nanolayer and the slabs near the interface are significantly sensitive to the heating rate (v h) over the range of v h≤4.0 K/ps. The distance (d) range in which the interface affects the melting of the slabs is predicted to be (-98.2, 89.9) Å at v h→0, if the interface is put at d=0 and Mg (Al) is located at the left (right) side of the interface. The (T m) of the Mg (Al) slab just near the interface (e.g., d=4.0 Å) is predicted to be 926.8 K (926.6 K) at v h→0, with 36.9 K (37.1 K) below 963.7 K for the nanolayer. These results highlight the importance of regional research on the melting at an interface in the nanolayers consisting of two different metals.

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