Aguilera-Granja F, Aguilera-del-Toro R H, Vega A, Balbás L C
Instituto de Fı́sica, Universidad Autónoma de San Luis Potosı́ , San Luis Potosı́, México.
J Phys Chem A. 2014 Apr 24;118(16):2976-83. doi: 10.1021/jp500191v. Epub 2014 Apr 11.
Using the density functional method with the generalized gradient approximation for the exchange and correlation, we investigated the geometrical and electronic properties of free-standing complexes of Con clusters combined with hydrogen-saturated boron-nitrogen (BN) rings [(BN)3H6]m. The Co atoms tend to form a subcluster capped by BN rings that preserve the Co subcluster against the environment and with which they weakly interact. Thus, the Co subcluster is capable of sustaining a noticeable magnetic moment. These facts are relevant for designing grains with localized magnetic moments. We also optimized those TMn[(BN)3H6]n complexes with n = 1-3 and TM = Fe, Ni, Ru, Rh, and Pd, starting with the ground-state geometry obtained previously for TM = Co, in order to analyze the dependence of the electronic properties with the number of d electrons in the transition-metal atoms.
采用密度泛函方法并结合广义梯度近似来处理交换关联，我们研究了钴团簇与氢饱和硼氮（BN）环[(BN)₃H₆]ₘ形成的独立复合物的几何和电子性质。钴原子倾向于形成由BN环封顶的子簇，该子簇能保护钴子簇免受外界环境影响，并与它们发生弱相互作用。因此，钴子簇能够维持显著的磁矩。这些事实对于设计具有局域磁矩的颗粒具有重要意义。我们还从先前针对过渡金属钴获得的基态几何结构出发，对n = 1 - 3且过渡金属TM = Fe、Ni、Ru、Rh和Pd的TMₙ[(BN)₃H₆]ₙ复合物进行了优化，以便分析电子性质与过渡金属原子中d电子数的依赖关系。
