Original Publication Date
The Journal of Chemical Physics
DOI of Original Publication
Date of Submission
First-principle generalized gradient corrected density functional calculations have been performed to study the stability of cationic and anionic Pd13 +/−, and neutral Pd13O2 clusters. It is found that while cationic Pd13 + favors a C s geometry similar to the neutral Pd13, both anionic Pd13 − and neutral Pd13O2 favor a compact ∼I h structure. A detailed analysis of the electronic structure shows that the stabilization of the delocalized 1P and 2P cluster orbitals, and the hybridization of the 1D orbitals with the oxygen atomic p orbitals play an important role in the energetic ordering of C s and ∼I h isomers. A structural oscillation is predicted during an oxidation/reduction cycle of Pd13 in which small energy barriers between 0.3 and 0.4 eV are involved.
Reveles, J. U., Koster, A. M., & Calaminici, P., et al. Structural changes of Pd-13 upon charging and oxidation/reduction. The Journal of Chemical Physics, 136, 114505 (2012). Copyright © 2012 American Institute of Physics.
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VCU Physics Publications