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

@article{Limbu2019AbID,
  title={Ab initio density-functional studies of 13-atom Cu and Ag clusters},
  author={Dil Limbu and Michael U. Madueke and Raymond Atta-Fynn and David Alan Drabold and Parthapratim Biswas},
  journal={Journal of Physics: Conference Series},
  year={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 ensemble of low-energy configurations, collected along the AIMD trajectory and optimized to nearest local minimum-energy configurations, were studied. An analysis of the results indicates the existence of low-symmetric bilayer structures as strong candidates for the putative ground-state structure… 
2 Citations

Figures and Tables from this paper

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster
TLDR
Based on the computed thermal population, the results show that the chiral putative global minimum strongly dominates at room temperature.
Relative abundances and enantiomerization energy of the chiral Cu$_{13}$ cluster at finite temperature
César Castillo-Quevedo, Carlos Emiliano Buelna-Garćıa, Edgar Paredes-Sotelo, Eduardo Robles-Chaparro, Gerardo Mart́ınez-Guajardo, Jesús Manuel Quiroz-Castillo, Aned de-Leon-Flores, Tulio Gaxiola,

References

SHOWING 1-10 OF 16 REFERENCES
Prediction of structures and atomization energies of small silver clusters, (Ag)n, n < 100.
TLDR
Neutral silver clusters, Ag(n), were studied using density functional theory (DFT) followed by high level coupled cluster CCSD(T) calculations to determine the low energy isomers for each cluster size for small clusters to predict that the normalized atomization energies start to converge slowly to the bulk at n = 55.
Structure and shape variations in intermediate-size copper clusters.
TLDR
The evolution of the structure and shape of the preferred configuration of Cu(n), n<or=20, is shown to be nearly identical to that found for Na clusters, indicating a shell-model-type behavior in this size range.
The role of charge states in the atomic structure of Cu(n) and Pt(n) (n = 2-14 atoms) clusters: a DFT investigation.
TLDR
Considering fixed cluster sizes, it is found that distinct charge states lead to different structural geometries, revealing a clear tendency of decreasing average coordination as the electron density is increased, allowing us to conclude that sd hybridization is one of the mechanisms for stabilization for Pt(n) clusters.
Structure of transition metal clusters: A force-biased Monte Carlo approach
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
Global minima of transition metal clusters described by Finnis–Sinclair potentials: A comparison with semi-empirical molecular orbital theory
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
Density Functional Study of Neutral and Charged Silver Clusters Agn with n = 2-22. Evolution of Properties and Structure.
Geometries and electronic properties of neutral Agn, cationic Agn+, and anionic Agn- silver clusters with n = 2-22 were investigated by density functional theory (DFT) with M06 functional. For
Small copper clusters studied by x-ray absorption near-edge structure
The local structure of copper nanoparticles grown in organic solution by reducing Cu(II) hexafluoroacetylacetonate [Cu(hfac)2] was studied as-grown by the Cu K-edge x-ray absorption near-edge
Amorphous structures of Cu, Ag, and Au nanoclusters from first principles calculations
We have carried out first-principles density functional calculations for clusters of the coinage metals containing thirteen atoms (M13, where M=Cu, Ag, or Au). We find that for this geometric “magic
Global minima for transition metal clusters described by Sutton–Chen potentials
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
Direct Spinning of Carbon Nanotube Fibers from Chemical Vapor Deposition Synthesis
TLDR
This work spun fibers and ribbons of carbon nanotubes directly from the chemical vapor deposition (CVD) synthesis zone of a furnace using a liquid source of carbon and an iron nanocatalyst.
...
1
2
...