Electronic and magnetic properties of small rhodium clusters

Journal Article · Fri Apr 24 04:00:00 UTC 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4915222· OSTI ID:22391545

Soon, Yee Yeen; Yoon, Tiem Leong ^[1]; Lim, Thong Leng ^[2]

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1. School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia)
2. Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

We report a theoretical study of the electronic and magnetic properties of rhodium-atomic clusters. The lowest energy structures at the semi-empirical level of rhodium clusters are first obtained from a novel global-minimum search algorithm, known as PTMBHGA, where Gupta potential is used to describe the atomic interaction among the rhodium atoms. The structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof generalized gradient approximation. For the purpose of calculating the magnetic moment of a given cluster, we calculate the optimized structure as a function of the spin multiplicity within the DFT framework. The resultant magnetic moments with the lowest energies so obtained allow us to work out the magnetic moment as a function of cluster size. Rhodium atomic clusters are found to display a unique variation in the magnetic moment as the cluster size varies. However, Rh{sub 4} and Rh{sub 6} are found to be nonmagnetic. Electronic structures of the magnetic ground-state structures are also investigated within the DFT framework. The results are compared against those based on different theoretical approaches available in the literature.

• OSTI ID: 22391545
• Journal Information: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1657; ISSN 0094-243X; ISSN APCPCS
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALGORITHMS
APPROXIMATIONS
ATOMIC CLUSTERS
COMPARATIVE EVALUATIONS
DENSITY FUNCTIONAL METHOD
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
GROUND STATES
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
MULTIPLICITY
POTENTIALS
RHODIUM
SPIN