# Structure of transition metal clusters: A force-biased Monte Carlo approach

@article{Limbu2017StructureOT, title={Structure of transition metal clusters: A force-biased Monte Carlo approach}, author={Dil Limbu and Parthapratim Biswas}, journal={arXiv: Materials Science}, year={2017}, volume={921}, pages={012010} }

We present a force-biased Monte Carlo (FMC) method for structural modeling of transition metal clusters of Fe, Ni, and Cu with 5 to 60 atoms. By employing the Finnis-Sinclair potential for Fe and the Sutton-Chen potential for Ni and Cu, the total energy of the clusters is minimized using a method that utilizes atomic forces in Monte Carlo simulations. The structural configurations of the clusters obtained from this biased Monte Carlo approach are analyzed and compared with the same from the…

## One Citation

Ab initio density-functional studies of 13-atom Cu and Ag clusters

- Physics, Materials ScienceJournal of Physics: Conference Series
- 2019

The putative ground-state structures of 13-atom Cu and Ag clusters have been studied using ${\it ab \: initio}$ molecular-dynamics (AIMD) simulations based on the density-functional theory (DFT). An…

## References

SHOWING 1-10 OF 20 REFERENCES

Global minima of transition metal clusters described by Finnis–Sinclair potentials: A comparison with semi-empirical molecular orbital theory

- Chemistry
- 2009

We present putative global minimum energy structures for nanoscopic transition metal clusters, with sizes ranging from N = 3 to 100 atoms, described by the original embedded atom potential of Finnis…

A simple empirical N-body potential for transition metals

- Materials Science
- 1984

Abstract A simple form of multi-ion interaction has been constructed for the purpose of atomistic simulation of transition metals. The model energy consists of a bonding term, which is the…

Realistic inversion of diffraction data for an amorphous solid: The case of amorphous silicon

- Materials Science, Physics
- 2016

We apply a method called ``force-enhanced atomic refinement'' (FEAR) to create a computer model of amorphous silicon $(a\text{-Si})$ based upon the highly precise x-ray diffraction experiments of…

Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms

- Chemistry, Physics
- 1997

We describe a global optimization technique using “basin-hopping” in which the potential energy surface is transformed into a collection of interpenetrating staircases. This method has been designed…

Experimentally constrained molecular relaxation: The case of glassy Ge Se 2

- Physics
- 2005

An ideal atomistic model of a disordered material should contradict no experiments, and should also be consistent with accurate force fields (either ab initio or empirical). We make significant…

Efficient tight-binding Monte Carlo structural sampling of complex materials

- Computer Science, Physics
- 2001

A multi-step Monte Carlo algorithm that makes use of the possibility of quickly evaluating local energies and gains about an order of magnitude in speed over standard molecular dynamics for the thermalization of a 1000-atom configuration of a-Si.

Global minima for transition metal clusters described by Sutton–Chen potentials

- Physics, Chemistry
- 1997

Using a Monte Carlo minimization approach we report the global minima for metal clusters modelled by the Sutton–Chen family of potentials containing up to 80 atoms. The resulting structures are…

A possible packing sequence of nickel clusters: Ni3-Ni2

- Physics
- 2002

We have carried out computer simulations to identify and characterize the ground-state geometrical structures of some nickel clusters (Ni13-Ni55) using tight-binding molecular dynamics. A possible…

Reverse Monte Carlo modeling of amorphous silicon

- Materials Science, Physics
- 2004

An implementation of the Reverse Monte Carlo algorithm is presented for the study of amorphous tetrahedral semiconductors. By taking into account a number of constraints that describe the tetrahedral…

Monte Carlo-minimization approach to the multiple-minima problem in protein folding.

- Chemistry, MedicineProceedings of the National Academy of Sciences of the United States of America
- 1987

The Monte Carlo-minimization method has located the lowest-energy minimum thus far reported for the brain pentapeptide [Met5]enkephalin in the absence of water, presumably it is the global minimum-energy structure.