STRUCTURAL PROPERTIES OF COPPER NANOPARTICLES: MODIFIED DIFFUSION MONTE CARLO SIMULATIONS

2006 ◽  
Vol 17 (08) ◽  
pp. 1171-1177 ◽  
Author(s):  
NAZIM DUGAN ◽  
ŞAKİR ERKOÇ
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Monte Carlo Simulations ◽  
Structural Properties ◽  
Copper Nanoparticles ◽  
Pair Potential ◽  
Diffusion Monte Carlo ◽  
Coordination Numbers ◽  
Diffusion Monte Carlo Method ◽  
Stable Structures

Brief information about nanoparticles and size dependency of their properties is given. Structural properties of copper nanoparticles, Cu n (n = 50, 100, 150) have been investigated by a modified version of diffusion Monte Carlo method, using an empirical pair potential developed and parameterized for copper. Radial distribution of atoms and the coordination numbers are investigated by the optimum geometries obtained. It has been found that stable structures of copper nanoparticles considered have compact spherical shapes.

ANALYSIS OF THE INTERATOMIC POTENTIAL OF THE HELIUM SYSTEMS

2006 ◽  
Vol 20 (19) ◽  
pp. 2682-2686
Author(s):  
SEBASTIAN UJEVIC ◽  
S. A. VITIELLO
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Equation Of State ◽  
Interatomic Potential ◽  
Great Accuracy ◽  
Interatomic Potentials ◽  
Diffusion Monte Carlo ◽  
Diffusion Monte Carlo Method

The effects of interatomic potentials in the equation of state of 4 He and other properties of the system are investigated. A multi-weight diffusion Monte Carlo method is applied in order to compute very small energies differences with great accuracy. From our analysis we identify the best current description for the helium systems.

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