Journal ArticleDOI
Many-body potential and structure for rhodium clusters
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TLDR
The many-body potential for ferromagnetic and paramagnetic rhodium clusters proposed in this article has 11 parameters (14 for the paramagnetic case) that are fitted on the energy surface of Rh2 through Rh6 clusters calculated from first principles within the generalized gradient approximation (GGA) of density functional theory.Abstract:
The many-body potential for ferromagnetic and paramagnetic rhodium clusters proposed in this work has 11 parameters (14 for the paramagnetic case) that are fitted on the energy surface of Rh2 through Rh6 clusters calculated from first principles within the generalized gradient approximation (GGA) of density functional theory. Under this potential the most stable ferromagnetic and paramagnetic cluster structures are generated up to Rh58. Additionally, the growth under several symmetries is pursued up to N=400. The face-centered-cubic (fcc) growth path is the most stable at that cluster size regime. An effective measure of the cluster stiffness is calculated as a function of cluster size displaying a monotone increase towards the bulk value. The melting temperature is about constant up to clusters with 45 atoms, presenting a sharp increase towards the bulk value at larger sizes.read more
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Nitric Oxide Decomposition on Small Rhodium Clusters, Rhn+/-
Marie L. Anderson,Mark S. Ford,Peter J. Derrick,Thomas Drewello,D. Phil Woodruff,Stuart R. Mackenzie +5 more
TL;DR: The decomposition of nitric oxide on small charged rhodium clusters Rh(n)(+/-) (6 < n < 30) has been investigated by Fourier transform ion cyclotron resonance mass spectrometry and there is no evidence for the production of N( 2)O or NO(2) on any of the clusters studied.
Journal ArticleDOI
Structure and magnetism of small rhodium clusters
Faustino Aguilera-Granja,José Luis Rodríguez-López,Karo Michaelian,E.O. Berlanga-Ramírez,Andrés Vega +4 more
TL;DR: In this article, the structural and magnetic properties of free-standing rhodium clusters were investigated using a semi-empirical Gupta potential and employing a global evolutive search algorithm.
Journal ArticleDOI
Reactions of nitric oxide on Rh6+ clusters: abundant chemistry and evidence of structural isomers
Mark S. Ford,Marie L. Anderson,Mark P. Barrow,David Phillip Woodruff,Thomas Drewello,Peter J. Derrick,Stuart R. Mackenzie +6 more
TL;DR: The first results of a new instrument for the study of the reactions of naked metal cluster ions using techniques developed by Professor Bondybey are reported, which interpret as evidence for two different structural isomers of the Rh6+ cluster with one reacting more than an order of magnitude faster than the other.
Journal ArticleDOI
Periodic trends in the geometric structures of 13-atom metal clusters
Yan Sun,Min Zhang,René Fournier +2 more
TL;DR: In this paper, the structure of X13 clusters for 26 metal elements found by global optimization of the energy calculated by density functional theory is reported, and the icosahedron is unstable in 19 of those cases.
Journal ArticleDOI
Thermodynamic quantities of metals investigated by an analytic statistical moment method
TL;DR: In this article, the thermodynamic properties of metals are studied by including explicitly the anharmonic effects of the lattice vibrations going beyond the quasiharmonic approximations.
References
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Murray S. Daw,Michael I. Baskes +1 more
TL;DR: In this paper, the authors derived an expression for the total energy of a metal using the embedding energy from which they obtained several ground-state properties, such as the lattice constant, elastic constants, sublimation energy, and vacancy-formation energy.
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A simple empirical N-body potential for transition metals
M. W. Finnis,J. E. Sinclair +1 more
TL;DR: In this article, a simple form of multi-ion interaction has been constructed for the purpose of atomistic simulation of transition metals, which can account for experimental vacancy-formation energies and does not require an externally applied pressure to balance the Cauchy pressure.
Journal ArticleDOI
Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
TL;DR: In this paper, the potential energy surface is transformed into a collection of interpenetrating staircases, and the lowest known structures are located for all Lennard-Jones clusters up to 110 atoms, including a number that have never been found before in unbiased searches.
Journal ArticleDOI
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Fabrizio Cleri,Vittorio Rosato +1 more
TL;DR: The parameters of many-body potentials for fcc and hcp transition metals, based on the second-moment approximation of a tight-binding Hamiltonian, have been systematically evaluated and good quantitative agreement with the experimental data up to temperatures close to the melting point is found.