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Full-Text Articles in Physics
Periodic Trends In The Infrared And Optical Absorption Spectra Of Metal Chalcogenide Clusters, Alain Ward
Periodic Trends In The Infrared And Optical Absorption Spectra Of Metal Chalcogenide Clusters, Alain Ward
Theses and Dissertations
We have investigated the Optical absorption, Infrared spectra, Binding Energies, and various other cluster properties to determine the existence of periodic trend for Transition Metal Chalcogenide Clusters ligated with CO ligands. We were motivated to answer the question of whether periodic behavior can be observed in properties of octahedral metal-chalcogenide clusters. We have used the Amsterdam Density Functional code to calculate the electronic structure of Transition Metal Chalcogenide Clusters using gradient-corrected density functional theory. We determined the existence of several periodic trends in properties of octahedral Transition Metal Chalcogenide Clusters TM6Se8(CO)6. To investigate these …
Ligand Effects On Electronic, Magnetic, And Catalytic Properties Of Clusters And Cluster Assemblies, Dinesh Bista 9288522
Ligand Effects On Electronic, Magnetic, And Catalytic Properties Of Clusters And Cluster Assemblies, Dinesh Bista 9288522
Theses and Dissertations
Ligands commonly protect metallic clusters against reacting with outside reactants. However, ligands can also be used to control the redox properties enabling the formation of super donors/acceptors that can donate/accept multiple electrons. This thesis focuses on how the ligands can be used to control the electronic and magnetic features of clusters and ligand stabilized cluster-based assemblies, leading to nano pn junctions with directed transport, the possibility of light-harvesting, and catalysts for cross-coupling reactions. The thesis addresses three distinct classes of clusters and their applications. The first class of cluster “metal chalcogen clusters” is the central idea of the thesis focused …
Theoretical Studies Of The Structure And Stability Of Metal Chalcogenide Crntem (1≤N≤6, 1≤M≤8) Clusters, Fnu Sweta Prabha
Theoretical Studies Of The Structure And Stability Of Metal Chalcogenide Crntem (1≤N≤6, 1≤M≤8) Clusters, Fnu Sweta Prabha
Theses and Dissertations
In the presented work, first principle studies on electronic structure, stability, and magnetic properties of metal chalcogenide, CrnTem clusters have been carried out within a density functional framework using generalized gradient functions to incorporate the exchange and correlation effects. The energetic and electronic stability was investigated, and it was found that they are not always correlated as seen in the cluster Cr6Te8 which has smaller gap between its HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) and a high electron affinity of 3.39 eV indicating lower electronic stability whereas higher fragmentation …
Investigations Into Structure And Properties Of Atomically-Precise Transition Metal-Chalcogenide Clusters Of Crte And Ligated Cr6te8(Pet3)6, Anthony F. Pedicini
Investigations Into Structure And Properties Of Atomically-Precise Transition Metal-Chalcogenide Clusters Of Crte And Ligated Cr6te8(Pet3)6, Anthony F. Pedicini
Theses and Dissertations
The complete understanding of a clusters electronic structure, the primary mechanisms for its properties and stabilization is necessary in order to functionalize them for use as building blocks within novel materials. First principle theoretical studies have been carried out upon the electronic properties of CrxTey (x = 1 – 6, y = 0 – 8, x + y ≤ 14), as well as for the larger triethylphosphine (PEt3) ligated cluster system of Cr6Te8(PEt3)6. Together, we aim to use the information garnered from the smaller clusters to address …
Electronic Structure And Stability Of Ligated Superatoms And Bimetallic Clusters, William H. Blades
Electronic Structure And Stability Of Ligated Superatoms And Bimetallic Clusters, William H. Blades
Theses and Dissertations
Quantum confinement in small metal clusters leads to a bunching of states into electronic shells reminiscent of shells in atoms. The addition of ligands can tune the valence electron count and electron distribution in metal clusters. A combined experimental and theoretical study of the reactivity of methanol with AlnIm− clusters reveals that ligands can enhance the stability of clusters. In some cases the electronegative ligand may perturb the charge density of the metallic core generating active sites that can lead to the etching of the cluster. Also, an investigation is conducted to understand how the bonding …
Theoretical Investigation Of The Structures And Stability Of Gas Phase Neutral And Cationic Tixoy Clusters., Baljeet Kaur
Theoretical Investigation Of The Structures And Stability Of Gas Phase Neutral And Cationic Tixoy Clusters., Baljeet Kaur
Theses and Dissertations
Theoretical investigation of the structure and stability of neutral and cationic TixOy cluster series (where y =2x-1, 2x, 2x+1) have been performed. The lowest lying structures for the neutral clusters are usually found in the singlet state. Generally, in bulk and in the case of the neutral TixOy clusters, the 2x cluster series is relatively more abundant than the 2x-1 and the 2x+1 cluster series. But in the case of cationic TixOy clusters, the 2x-1 series is more abundant. To understand the origin of the stability of the TixO2x-1+ clusters, we use density functional theory within the NRLMOL set of …