Structural Stability and Evolution of Scandium-Doped Silicon Clusters: Evolution of Linked to Encapsulated Structures and Its Influence on the Prediction of Electron Affinities for ScSi n ( n = 4-16) Clusters

Yuming Liu; Jucai Yang; Lin Cheng

doi:10.1021/acs.inorgchem.8b02159

Structural Stability and Evolution of Scandium-Doped Silicon Clusters: Evolution of Linked to Encapsulated Structures and Its Influence on the Prediction of Electron Affinities for ScSi _n ( n = 4-16) Clusters

Inorg Chem. 2018 Oct 15;57(20):12934-12940. doi: 10.1021/acs.inorgchem.8b02159. Epub 2018 Oct 1.

Authors

Yuming Liu¹, Jucai Yang^{1

2}, Lin Cheng¹

Affiliations

¹ School of Chemical Engineering , Inner Mongolia University of Technology, and Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry Simulation , Hohhot 010051 , People's Republic of China.
² School of Energy and Power Engineering , Inner Mongolia University of Technology , Hohhot 010051 , People's Republic of China.

PMID: 30272450
DOI: 10.1021/acs.inorgchem.8b02159

Abstract

Sc-doped semiconductor clusters are the simplest transition metal- and rare-earth metal-doped semiconductor clusters. In this work, the structural evolution behavior and electronic properties of Sc-doped neutral and anionic Si _n ( n = 4-16) clusters were studied using the ABCluster global search technique coupled with a hybrid density functional method. The results revealed that although neutral and anionic configurations are different for ScSi _n ( n = 6-14) clusters, the evolution pattern of the ground-state structures is consistent (evolution of linked to encapsulated structures starting from n = 14). The good agreement between the theoretical and experimental photoelectron spectra demonstrated that the obtained anionic global minimum structures are reasonable. The excellent agreement between the adiabatic electron affinities corrected by considering the structural correction factor and the experimental data indicated that the structural correction factor is important for reproducing the experimental data and that the obtained ground-state structures for the neutral ScSi _n clusters reported herein are reliable. The relative stability and chemical bonding analysis showed that the fully encapsulated ScSi₁₆^- cluster is a magic cluster with good thermodynamic and chemical stability.