Online citations, reference lists, and bibliographies.
← Back to Search

Critical Size Of Transitional Copper Clusters For Ground State Structure Determination: Empirical And Ab Initio Study

Y. Park, I. Hijazi
Published 2012 · Chemistry

Save to my Library
Download PDF
Analyze on Scholarcy
We studied a critical size of copper (Cu) clusters where the electronic effect and the size effect on the ground state structure become weaker. Identification of these transitional clusters thus provides with the means to efficiently determine the ground state structure of large clusters using density functional theory (DFT). Our work indicated that beyond the critical size of the transitional cluster, geometrical effects become important, and the putative global minimum structure obtained from an empirical method can be used as an initial structure to determine the true ground state structure using DFT. Structural evolution of ground states was also presented with an increase in the cluster size. To investigate low-lying structures of Cu, we used a Monte Carlo (MC)-simulated annealing method that employs the aggregate-volume-bias MC algorithm. Incorporated in the MC method is an embedded atom method potential developed by the authors. This search method identified the low-lying structures in an effective manner.
This paper references
A comparison of photoelectron spectroscopy and two-photon ionization spectroscopy : excited states of Au2, Au3, and Au4
H. Handschuh (1994)
and C
R. Marchal (2009)
Alternative low-symmetry structure for 13-atom metal clusters.
C. Chang (2004)
Growth behaviors and electronic structures on Na and Cu nanoclusters: The Role of sp-d hybridization
M. Itoh (2005)
Unbiased Determination of Structural and Electronic Properties of Gold Clusters with up to 58 Atoms
Y. Dong (2007)
Structure and shape variations in intermediate-size copper clusters.
M. Yang (2006)
Structural and vibrational analysis of amorphous Au55 clusters.
Garzón (1996)
Amorphous structures of Cu
J. Oviedo (2002)
A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from density functional theory-based potential energy surfaces: The example of Si(n) (n=3,15) as a test case.
Rémi Marchal (2009)
Molecular dynamics simulation of thermodynamical properties of copper clusters
Zhi-min Wu (2007)
Consistent Analytic Embedded Atom Potential for Face-Centered Cubic Metals and Alloys
I. Hijazi (2009)
Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
D. Wales (1997)
Growth Behaviors and Electronic Structures of na and cu Nanoclusters
M. Itoh (2005)
Bonding in Cu, Ag, and Au clusters: relativistic effects, trends, and surprises.
H. Häkkinen (2002)
A device architecture for computing with quantum dots
C. Lent (1997)
Density-functional global optimization of gold nanoclusters
E. Aprá (2006)
Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals
M. Daw (1983)
Amorphous structures of Cu, Ag, and Au nanoclusters from first principles calculations
J. Oviedo (2002)
Isolation of Smaller Nanocrystal Au Molecules: Robust Quantum Effects in Optical Spectra
T. Schaaff (1997)
The SIESTA method for ab initio order-N materials simulation
J. M. Soler (2001)
Semiconductor clusters
A. P. Alivisatos (1996)
Coulomb Staircase at Room Temperature in a Self-Assembled Molecular Nanostructure
R. Andres (1996)
Bonding in Cu
H. Häkkinen (2002)
First-principles-based embedded atom method for PdAu nanoparticles
B. Shan (2009)
Monte Carlo-minimization approach to the multiple-minima problem in protein folding.
Z. Li (1987)
Structures of 13-atom clusters of fcc transition metals by ab initio and semiempirical calculations
R. C. Longo (2006)
A Novel Monte Carlo Algorithm for Simulating Strongly Associating Fluids: Applications to Water, Hydrogen Fluoride, and Acetic Acid
Bin Chen‡ and (2000)
M. Daw (1983)
Semiconductor Clusters, Nanocrystals, and Quantum Dots
A. P. Alivisatos (1996)

This paper is referenced by
Semantic Scholar Logo Some data provided by SemanticScholar