A comparative study of Au m Rh n (4 = m + n = 6) clusters in the gas phase versus those deposited on (100) MgO
A comparative study of Au m Rh n (4 = m + n = 6) clusters in the gas phase versus those deposited on (100) MgO
复制标题
气相中 Au m Rh n (4 = m n = 6) 团簇与沉积在 (100) MgO 上的团簇的比较研究
DOI：
10.1039/c6cp03735f
复制
发表时间：
2016
影响因子：
3.3
通讯作者：
Buendía F
中科院分区：
文献类型：
--
作者：
Buendía F
对气相和沉积态AumRhn（4 ≤ m + n ≤ 6）团簇进行了比较理论研究。结合使用遗传算法和密度泛函理论（DFT）计算，使我们能够探索势能面，因此，有效地和自动地找到全球最小配置的每一个组成。我们的研究结果表明有趣的影响的几何形状的集群上的沉积。这是因为铑原子（电子地）优选与MgO表面接触，有时促进平面簇在沉积时变成三维的，并且气相中的三维簇变成二维的。随着几何形状的变化，磁矩从气相减少，因为当团簇与衬底相互作用时，电子重新排列自己。
A comparative theoretical study has been performed of the gas phase and deposited AumRhn (4 ≤ m + n ≤ 6) clusters. The combined use of a genetic algorithm and Density Functional Theory (DFT) calculations allows us to explore the potential energy surface and, therefore, find efficiently and automatically the global minimum configuration for each composition. Our results show interesting effects on the geometries of the clusters on deposition. This occurs because the rhodium atoms (electronically) prefer to be in contact with the MgO surface, sometimes promoting planar clusters to become three-dimensional when deposited, and three-dimensional clusters in the gas phase to become two-dimensional. Together with the change in geometries, the magnetic moment is reduced from the gas phase, as the electrons rearrange themselves when the cluster interacts with the substrate.