Making Sense of the Growth Behavior of Ultra-High Magnetic Gd₂-Doped Silicon Clusters.

ABSTRACT: The growth behavior, stability, electronic and magnetic properties of the Gd₂Si_n^- (n = 3-12) clusters are reported, which are investigated using density functional theory calculations combined with the Saunders 'Kick' and the Artificial Bee Colony algorithm. The lowest-lying structures of Gd₂Si_n^- (n = 3-12) are all exohedral structures with two Gd atoms face-capping the Si_n frameworks. Results show that the pentagonal bipyramid (PB) shape is the basic framework for the nascent growth process of the present clusters, and forming the PB structure begins with n = 5. The Gd₂Si₅^- is the potential magic cluster due to significantly higher average binding energies and second order difference energies, which can also be further verified by localized orbital locator and adaptive natural density partitioning methods. Moreover, the localized f-electron can be observed by natural atomic orbital analysis, implying that these electrons are not affected by the pure silicon atoms and scarcely participate in bonding. Hence, the implantation of these elements into a silicon substrate could present a potential alternative strategy for designing and synthesizing rare earth magnetic silicon-based materials.

SUBMITTER: Xie B 

PROVIDER: S-EPMC10343621 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature