Density Functional Study of Bulk and Surface Properties of Rhodium Hydride

• Authors: G. Sudhapriyanga , A. Asvinimeenaatci , R. Rajeswarapalanichamy , K. Iyakutti
• Languages of publication: EN

Abstracts

EN

The electronic properties and structural phase transition of bulk rhodium hydride are analyzed using density functional theory calculations with the generalized gradient approximations. The sequent phase transition is observed in bulk rhodium hydride. The predicted new high pressure phase of rhodium hydride is hexagonal NiAs type. The atomic geometry, adsorption energy, and binding energy of the Rh (111) surface are computed. The calculated surface energy for Rh (111) surface is 1.06349 eV and the maximum adsorption energy is obtained in 6×1 phase as 2.8617 eV. The relaxed geometries show that hydrogen has a strong influence on the interlayer distance.

Keywords

EN

31.15.A-; 61.50.Ks; 62.20.-x; 68.35.Md

Discipline

• 62.20.-x: Mechanical properties of solids
• 61.50.Ks: Crystallographic aspects of phase transformations; pressure effects(see also 81.30.Hd in materials science)
• 31.15.A-: Ab initiocalculations
• 68.35.Md: Surface thermodynamics, surface energies(see also 05.70.Np Interface and surface thermodynamics in statistical physics, thermodynamics and nonlinear dynamical systems; 65.40.gp Surface energy in thermal properties of condensed matter)

• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 125
• Issue: 1
• Pages: 29-35

Dates

published

2014-01

received

2012-05-09

(unknown)

2013-09-24

Contributors

author

G. Sudhapriyanga

• N.M.S.S. Vellaichamy Nadar College, Madurai, Tamil nadu-625019, India

author

A. Asvinimeenaatci

• N.M.S.S. Vellaichamy Nadar College, Madurai, Tamil nadu-625019, India

author

R. Rajeswarapalanichamy

• N.M.S.S. Vellaichamy Nadar College, Madurai, Tamil nadu-625019, India

author

K. Iyakutti

• Department of Physics and Nanotechnology, SRM University, Chennai, Tamil nadu-603203, India

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Identifiers

DOI

10.12693/APhysPolA.125.29