Density Functional Study of the Oxidation of Small Neutral and Charged Silver Clusters

作者：Pereiro M^*; Botana J; Baldomir D; Serantes D; Arias J E

来源：Journal of Nanoscience and Nanotechnology, 2010, 10(4): 2594-2599.

DOI：10.1166/jnn.2010.1437

• Ab Initio Calculations
• Reactivity of Clusters
• Electronic and Magnetic Properties of Clusters
• Stability and Fragmentation of Clusters

We have studied the energetic and structural stability of the interaction of molecular oxygen with small neutral, anionic and cationic silver clusters, Ag(n) (3 <= n <= 8). The calculations have been carried out using a linear combination of atomic Gaussian-type orbitals within the density functional theory as it is implemented in the demon-ks3.5 code. The O(2) molecule has been placed in different positions surrounding the cluster, in order to increase the configurational space of the structural minima. We have found that the oxidized cation and neutral clusters undergo a 2D-3D structural transition even before than the nonoxidized counterparts. Moreover, our results show that the adsorption energies on the cationic and neutral silver oxide clusters manifest an odd-even alternation pattern. Likewise, the average magnetic moment of the O(2) radical in the charged and neutral silver environment tends to be greater than the charged and neutral bare diatomic oxygen molecule.

• 出版日期2010-4