Hernández-Juárez Gerardo, Ravell Estefanía, Arcudia Jessica, Zarate Ximena, Cui Zhong-Hua, Merino Gabriel, Barroso Jorge
Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, km 6 Antigua Carretera a Progreso, Apdo. Postal 73, Cordemex, 97310 Mérida, Yucatán, Mexico.
Phys Chem Chem Phys. 2020 Aug 14;22(30):17344-17350. doi: 10.1039/d0cp02750b. Epub 2020 Jul 22.
After an exhaustive exploration of the potential energy surface of BE and BE (E = Li-Cs) systems, it was found that for the anionic series, a cage-type and a quasi-planar structure (very similar to the naked B cluster) compete to be the putative global minimum. For neutral systems, competition arises between the quasi-planar cluster and a double-ring with the alkali-metals on the highest-symmetry axis. The chemical bonding analyses show that for the entire series, the interaction, predominantly electrostatic, is essentially indistinguishable regardless of the alkali-metal and insufficient for determining the isomeric preference. The isomerization energy decomposition analysis (IEDA) reveals that in the anions, the structural change in the lighter complexes is possible because of the relatively low energy required for the boron skeleton deformation, as opposed to the case of heavy metals. In the case of the neutral systems, the factor determining one isomer over the other corresponds to that of the energy deformation of the alkali-metal dimer.
在对BE和BE（E = Li-Cs）体系的势能面进行详尽探索之后，发现对于阴离子系列，笼型结构和准平面结构（与裸硼簇非常相似）相互竞争，以成为假定的全局最小值。对于中性体系，准平面簇与碱金属位于最高对称轴上的双环结构之间存在竞争。化学键分析表明，对于整个系列而言，主要为静电作用的相互作用，无论碱金属如何，本质上都难以区分，并且不足以确定异构体偏好。异构化能量分解分析（IEDA）表明，在阴离子中，较轻配合物中的结构变化是可能的，因为硼骨架变形所需的能量相对较低，这与重金属的情况相反。在中性体系中，决定一种异构体优于另一种异构体的因素与碱金属二聚体的能量变形有关。
