Haichour Rachida, Mahtout Sofiane
Laboratoire de Physique Théorique, Faculté Des Sciences Exactes, Université de Bejaia, 06000, Bejaia, Algeria.
J Mol Model. 2022 Feb 7;28(3):56. doi: 10.1007/s00894-022-05041-x.
We report a computational investigation of the electronic and magnetic properties of neutral Ti and FeTi (n = 1-10) clusters using ab initio calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA). The best structures for Ti and FeTi clusters are planar for size n < 5, while from n = 5, they showed a compact three-dimensional cage structure. For the best structures of the FeTi clusters, the Fe atoms favor the peripheral position with the highest coordination with the neighboring Ti atoms. The evolution as a function of the size of the average binding energies (Eb/atom) and HOMO-LUMO gaps of Ti and FeTi (n = 1-10) clusters are studied. The stability results show that the Ti clusters have relatively higher stability than the FeTi cluster with the same size. In addition, the vertical ionization potentials and electron affinities, chemical hardness, and atomic magnetic moment of Ti and FeTi (n = 1-10) clusters are also investigated.
我们报告了基于广义梯度近似（GGA）下的密度泛函理论（DFT）从头算计算，对中性Ti和FeTi（n = 1 - 10）团簇的电子和磁性性质进行的计算研究。对于尺寸n < 5的Ti和FeTi团簇，最佳结构是平面的，而从n = 5开始，它们呈现出紧凑的三维笼状结构。对于FeTi团簇的最佳结构，Fe原子倾向于处于与相邻Ti原子配位最高的外围位置。研究了Ti和FeTi（n = 1 - 10）团簇的平均结合能（Eb/原子）和HOMO - LUMO能隙随尺寸的演变。稳定性结果表明，相同尺寸的Ti团簇比FeTi团簇具有相对更高的稳定性。此外，还研究了Ti和FeTi（n = 1 - 10）团簇的垂直电离势、电子亲和势、化学硬度和原子磁矩。
