Reactive domains of energy hypersurfaces and the stability of minimum energy reaction paths

1980 ◽  
Vol 54 (2) ◽  
pp. 95-111 ◽  
Author(s):  
Paul G. Mezey
Keyword(s):  
Minimum Energy ◽  
Reaction Paths ◽  
The Stability ◽  
Energy Reaction

scholarly journals Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides

2021 ◽  
Vol 74 ◽  
Author(s):  
Susanne G.E.T. Escher ◽  
Helen D. Duncan ◽  
Alexey A. Sokol ◽  
Scott M. Woodley
Keyword(s):  
Metal Oxides ◽  
Rock Salt ◽  
Alkaline Earth ◽  
Global Minimum ◽  
Minimum Energy ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Bulk Rock ◽  
Alkaline Earth Metal Oxides ◽  
The Stability

ABSTRACT A systematic DFT study is performed on (MgO)B, (CaO)n, (SrO)n, and (BaO)n clusters with 6 < n < 50, and which display a cuboid 2X2X2 atomic motif seen in the bulk, rock-salt, configuration. The stability and energy progression of these clusters are used to predict the energies of infinitely long nanorods, or nanowires, slabs, and the bulk global minimum energy. Keywords: Alkaline earth metal oxides, nanoclusters, nanorods, DFT.

Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate

2017 ◽  
Vol 147 (13) ◽  
pp. 134109 ◽  
Author(s):  
Piotr Ordon ◽  
Ludwik Komorowski ◽  
Mateusz Jedrzejewski
Keyword(s):  
Minimum Energy ◽  
Conceptual Dft ◽  
Reaction Coordinate ◽  
Energy Reaction

Embedded atom calculations of the equilibrium shapes of 5–60 atom palladium nanocrystals

1993 ◽  
Vol 8 (3) ◽  
pp. 455-461 ◽  
Author(s):  
A. Sachdev ◽  
R.I. Masel
Keyword(s):  
Minimum Energy ◽  
Wide Distribution ◽  
Embedded Atom Method ◽  
Palladium Clusters ◽  
Embedded Atom ◽  
Equilibrium Shapes ◽  
The Stability ◽  
Highly Strained ◽  
Palladium Particles ◽  
Particle Shapes

The embedded atom method (EAM) has been used to compare the stability of a series of small palladium clusters with 5–60 atoms and a variety of shapes. It is found that the 13- and 55-atom icosahedra and cubo-octahedra are stable at 0 K. However, other sized icosahedra and cubo-octahedra are unstable at 0 K. Upon annealing, the icosahedra and cubo-octahedra reconstruct into nonpolyhedral structures which are highly strained. The strained structures are much more stable than the icosahedron or cubo-octahedron except when there are 13 or 55 atoms in the cluster. Further, there are many disordered shapes which are within 0.01 eV of the minimum energy structures at all cluster sizes including 13 and 55 atoms. We observe transitions between these low energy structures in Monte Carlo calculations. These results suggest that at equilibrium one should rarely observe polyhedral palladium particles. Instead, most of the particles should be disordered. Further, there should be a wide distribution of particle shapes in agreement with experiment.

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