Structure, stability, catalytic activity, and polarizabilities of small iridium clusters

doi:10.1088/1674-1056/27/6/063102

Abstract At the second order Douglas-Kroll-Hess (DKH2) level, the B3PW91 functional in conjunction with the relativistic all-electron basis set of valence triple zeta quality plus polarization functions are employed to compute bond lengths, dissociation energies, vertical ionization potentials, and the highest occupied molecular orbital-lowest unoccupied molecular orbital energy gaps of the small iridium clusters (Ir_n, n ≤ 8). These results are compared with the experimental and theoretical data available in the literature. Our results confirm the theoretical predictions made by Feng et al. about the catalytic activities of the Ir₄ and Ir₆ clusters. From the optimized geometries, DKH2 calculations of static electric mean dipole polarizabilities and polarizability anisotropies are also carried out. It is the first time that the polarizabilities of small iridium clusters have been studied. For n ≤ 4, the mean dipole polarizabilities per atom present an odd-even oscillatory behavior, whereas from Ir₅ to Ir₈, they decrease with the cluster size increasing. The dependence of the polarizability anisotropy on the structure symmetry of the iridium cluster is verified.

Keywords: B3PW91 functional all-electron basis sets DKH2 calculations iridium clusters polarizabilities

Received: 12 November 2017
Revised: 13 March 2018
Accepted manuscript online:

PACS:	31.15.aj	(Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)
	31.15.eg	(Exchange-correlation functionals (in current density functional theory))
	36.40.-c	(Atomic and molecular clusters)

Fund: Project supported by the CNPq,CAPES,and FAPES (Brazilian Agencies).

Corresponding Authors: Francisco E Jorge
E-mail: jorge@cce.ufes.br

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Francisco E Jorge, José R da Costa Venâncio Structure, stability, catalytic activity, and polarizabilities of small iridium clusters 2018 Chin. Phys. B 27 063102

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Structure, stability, catalytic activity, and polarizabilities of small iridium clusters

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