Assessment of Exchange-correlation Functionals for the Description and Prediction of Electronic and Optical Properties (Circular Dichroism) in Ultra- Stable Silver (Ag44) Clusters
Abstract
In this project, we studied the stability, electronic and optical properties of ultra-stable clusters, and nine thiolate ligands with aromatic and aliphatic groups, using density functional theory. We found differences in the energy gaps, atomic geometries, and charge distributions that depend on both, the metallic composition and ligands nature. By analyzing the charge density, we found a completely different behavior for aromatic and aliphatic ligands. For aromatic ligands, a charge balance between the metallic core and the sulfur atoms are observed, such that a kind of charge compensation is found. The charge compensation is better when x=0 and x=12, in agreement with clusters that have been experimentally obtained. This charge balance between metals and sulfur atoms can be useful to explain the stability of these clusters and can be useful to propose the synthesis of clusters with aromatic ligands and different substituents, as the chiral ligands that we explore.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 02, 2019
- Accession Number
- AD1077068
Entities
People
- Cecilia Noguez
Organizations
- Instituto de Física (UNAM)