Lu Jun, Lu Qinghua, Yang Jucai
School of Life Science and Technology, Inner Mongolia University of Science and Technology, Baotou, 014010, People's Republic of China.
School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot, 010051, People's Republic of China.
J Mol Model. 2020 Sep 24;26(10):283. doi: 10.1007/s00894-020-04551-w.
The equilibrium structures and electronic properties such as relative stabilities, electron affinities, and charge transfer of small neutral and charged FeSi (n = 1-6) clusters have been systematically studied using the high level of the correlation consistent Composite Approach (ccCA) method. The lowest-energy geometries of these clusters can be regarded as "substitutional structure." It is derived from Si(and/or Si) clusters by replacing a silicon atom with an iron atom. The adiabatic electron affinities (AEAs) and the adiabatic ionization potentials (AIPs) have also been predicted by ccCA schemes for FeSi(n = 1-6) and their ions. The dissociation energies of an iron or a silicon atom from the ground-state structure of FeSi clusters have been evaluated to check relative stabilities of FeSi (n = 1-6) clusters. Compared with other clusters, neutral and charged FeSi possess higher stability. As for the neutral clusters and the negatively charged ions, the theoretical charges of the iron atom in FeSi (n = 1-6) species (except for FeSi and FeSi) show that silicon clusters act as an electron donor. For the cationic species, however, the charge transfers from iron atom to silicon clusters (except for FeSi) show that the iron atom acts as electron donor.
采用高水平的相关一致复合方法（ccCA）系统地研究了小尺寸中性和带电FeSi（n = 1 - 6）团簇的平衡结构和电子性质，如相对稳定性、电子亲和能和电荷转移。这些团簇的最低能量几何结构可视为“替代结构”。它是由Si（和/或Si）团簇通过用一个铁原子取代一个硅原子而得到的。还通过ccCA方案预测了FeSi（n = 1 - 6）及其离子的绝热电子亲和能（AEA）和绝热电离势（AIP）。评估了铁或硅原子从FeSi团簇基态结构解离的能量，以检验FeSi（n = 1 - 6）团簇的相对稳定性。与其他团簇相比，中性和带电的FeSi具有更高的稳定性。对于中性团簇和带负电的离子，FeSi（n = 1 - 6）物种（除FeSi和FeSi外）中铁原子的理论电荷表明硅团簇作为电子供体。然而，对于阳离子物种，从铁原子到硅团簇（除FeSi外）的电荷转移表明铁原子作为电子供体。
