基于密度泛函理论对过渡金属掺杂锗TMGe（TM = Ru、Rh；n = 1 - 20）团簇不同性质的研究。

DFT-based investigation of different properties for transition metal-doped germanium TMGe (TM = Ru, Rh; n = 1-20) clusters.

作者信息

Benaida Meriem, Aiadi Kamal Eddine, Mahtout Sofiane, Bentouila Omar, Djaadi Soumaia, Harb Moussab

机构信息

Laboratoire de Développement des Energies Nouvelles et Renouvelables en Zones Aride, Université de Ouargla, 30000, Ouargla, Algeria.

Laboratoire de Physique Théorique, Faculté des Sciences Exactes, Université de Bejaia, 06000, Bejaia, Algeria.

出版信息

J Mol Model. 2020 Nov 17;26(12):343. doi: 10.1007/s00894-020-04598-9.

DOI:10.1007/s00894-020-04598-9

PMID:33201397

Abstract

The geometries and energetic, electronic, and magnetic features of transition metal-doped germanium (TMGe with TM = Ru, Rh; n = 1-20) clusters are systematically studied by means of first principle computations on the basis of the density functional theory (DFT) approach. The doping TM atom largely participates to strengthen the Ge cluster stability by increasing the binding energies. A good stability is obtained for RuGe, RhGe, and RhGe clusters. The various explored isomers of TMGe clusters possess a total spin magnetic moment going from 0 to 2μ, except for RhGe with 3μ. These results open nice perspectives of these good candidate clusters for applications in nanoelectronics and nanotechnologies.

摘要

基于密度泛函理论（DFT）方法，通过第一性原理计算系统地研究了过渡金属掺杂锗（TM = Ru、Rh；n = 1 - 20的TMGe）团簇的几何结构以及能量、电子和磁性特征。掺杂的TM原子通过增加结合能在很大程度上有助于增强锗团簇的稳定性。RuGe、RhGe和RhGe团簇具有良好的稳定性。除了具有3μ的RhGe外，TMGe团簇的各种探索异构体的总自旋磁矩从0到2μ。这些结果为这些优秀的候选团簇在纳米电子学和纳米技术中的应用开辟了良好的前景。