Probing the structures of gas-phase rhodium cluster cations by far-infrared spectroscopy

Journal Article · Tue Dec 07 00:00:00 EST 2010 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3509778· OSTI ID:21559956

Harding, D J ^[1]; Gruene, P; Haertelt, M; Meijer, G; Fielicke, A ^[1]; Hamilton, S M; Hopkins, W S; Mackenzie, S R ^[2]; Neville, S P ^[3]; Walsh, T R ^[3]

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1. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin (Germany)
2. Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ (United Kingdom)
3. Department of Chemistry, University of Warwick, Coventry CV4 7AL (United Kingdom)

The geometric structures of small cationic rhodium clusters Rh{sub n}{sup +} (n = 6-12) are investigated by comparison of experimental far-infrared multiple photon dissociation spectra with spectra calculated using density functional theory. The clusters are found to favor structures based on octahedral and tetrahedral motifs for most of the sizes considered, in contrast to previous theoretical predictions that rhodium clusters should favor cubic motifs. Our findings highlight the need for further development of theoretical and computational methods to treat these high-spin transition metal clusters.

• OSTI ID: 21559956
• Journal Information: Journal of Chemical Physics, Vol. 133, Issue 21; Other Information: DOI: 10.1063/1.3509778; (c) 2010 American Institute of Physics; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ABSORPTION SPECTROSCOPY
ATOMIC CLUSTERS
CATIONS
COMPARATIVE EVALUATIONS
DENSITY FUNCTIONAL METHOD
DISSOCIATION
FORECASTING
INFRARED SPECTRA
MOLECULAR STRUCTURE
MULTI-PHOTON PROCESSES
PHOTOLYSIS
PHOTON-ATOM COLLISIONS
PHOTONS
RHODIUM
ATOM COLLISIONS
BOSONS
CALCULATION METHODS
CHARGED PARTICLES
CHEMICAL REACTIONS
COLLISIONS
DECOMPOSITION
ELEMENTARY PARTICLES
ELEMENTS
EVALUATION
IONS
MASSLESS PARTICLES
METALS
PHOTOCHEMICAL REACTIONS
PHOTON COLLISIONS
PLATINUM METALS
REFRACTORY METALS
SPECTRA
SPECTROSCOPY
TRANSITION ELEMENTS
VARIATIONAL METHODS