Structural changes of Pd13 upon charging and oxidation/reduction.
J Chem Phys
; 136(11): 114505, 2012 Mar 21.
Article
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| MEDLINE
| ID: mdl-22443775
ABSTRACT
First-principle generalized gradient corrected density functional calculations have been performed to study the stability of cationic and anionic Pd(13) (+∕-), and neutral Pd(13)O(2) clusters. It is found that while cationic Pd(13) (+) favors a C(s) geometry similar to the neutral Pd(13), both anionic Pd(13)(-) and neutral Pd(13)O(2) 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 Pd(13) in which small energy barriers between 0.3 and 0.4 eV are involved.
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Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Año:
2012
Tipo del documento:
Article
País de afiliación:
Estados Unidos