Ligated Metal-Chalcogenide and Aluminum Based Superatoms for Superatomic Crystals with Tunable Functionalities
Abstract
The objective of the current proposal is to carry out theoretical studies on recently discovered ligated metal-chalcogenide superatoms (composition MxEyLz; M: Transition Metal; E: Chalcogens; L: Ligand) and their assemblies. These clusters represent a new class of superatoms that are highly stable and whose properties can be controlled. We plan to explore the possibility of forming similar assemblies based on ligated aluminum clusters that can be transformed into donors/acceptors by attaching ligands. The theoretical studies would proceed along five directions namely (1) understanding the stability and electronic properties of the individual ligated metalchalcogenide and aluminum based superatoms. We plan to formulate electronic and geometric “rules” that control their stability and donor/acceptor characteristics; (2) study how the non-ligated transition metal sites in ligated metal-chalcogen clusters can be used as single site catalysts; (3) investigate the electronic features including stability, band gaps, and local magnetic moments of the ionic solids assembled from superatoms and counter ions; (4) investigate the intercalation of metal-chalcogen superatomic crystals with molecules and how such intercalation can affect the electronic properties; and (5) investigate the vibrations and optical absorption in isolated metal-chalcogenide superatoms and in the ordered solids. The planned theoretical studies will be carried out using first principles electronic structure approach within the density functional framework. Studies on clusters will use a linear combination of atomic orbitals molecular orbital approach and will be carried out using NRLMOL, deMon2K, and ADF cluster codes currently available in the PI group. The studies on cluster solids will use the VASP code currently used in PI group.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Sep 19, 2018
- Source ID
- FA95501810511
Entities
People
- Shiv N Khanna
Organizations
- Air Force Office of Scientific Research
- United States Air Force
- Virginia Commonwealth University