Structural properties of small rhodium clusters

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

DOI:https://doi.org/10.1063/1.4915220· OSTI ID:22391544

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 systematic study of the structural properties of rhodium clusters at the atomistic level. A novel global-minimum search algorithm, known as parallel tempering multicanonical basin hopping plus genetic algorithm (PTMBHGA), is used to obtain the geometrical structures with lowest minima at the semi-empirical level where Gupta potential is used to describe the atomic interaction among the rhodium atoms. These structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The structures are optimized for different spin multiplicities. The ones with lowest energies will be taken as ground-state structures. In most cases, we observe only minor changes in the geometry and bond length of the clusters as a result of DFT-level re-optimization. Only in some limited cases, the initial geometries obtained from the PTMBHGA are modified by the re-optimization. The variation of structural properties, such as ground-state geometry, symmetry and binding energy, with respect to the cluster size is studied and agreed well with other results available in the literature.

• OSTI ID: 22391544
• Journal Information: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1657; ISSN APCPCS; ISSN 0094-243X
• 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
BINDING ENERGY
BOND LENGTHS
DENSITY FUNCTIONAL METHOD
ELECTRON CORRELATION
GROUND STATES
OPTIMIZATION
POTENTIALS
RHODIUM
SPIN
TEMPERING