Pereiro M, Botana J, Baldomir D, Serantes D, Arias J E
Departamento de Física Aplicada, Universidade de Santiago de Compostela, E-15782, Spain.
J Nanosci Nanotechnol. 2010 Apr;10(4):2594-9. doi: 10.1166/jnn.2010.1437.
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 < or = n < or = < 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 O2 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 O2 radical in the charged and neutral silver environment tends to be greater than the charged and neutral bare diatomic oxygen molecule.
我们研究了分子氧与小的中性、阴离子和阳离子银簇Ag(n)（3≤n≤8）相互作用的能量和结构稳定性。计算是使用demon-ks3.5代码中实现的密度泛函理论内的原子高斯型轨道线性组合进行的。为了增加结构极小值的构型空间，O₂分子被放置在围绕簇的不同位置。我们发现，氧化的阳离子簇和中性簇甚至比未氧化的对应物更早经历二维到三维的结构转变。此外，我们的结果表明，阳离子和中性氧化银簇上的吸附能呈现奇偶交替模式。同样，在带电和中性银环境中O₂自由基的平均磁矩往往大于带电和中性的裸双原子氧分子。
