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06:35
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Structural evolution and properties of subnanometer Tc(n) (n = 2-15) clusters.
Philippe F Weck1, Eunja Kim, Frédéric Poineau
1Department of Chemistry, University of Nevada Las Vegas, 4505 Maryland Parkway, Las Vegas, NV 89154, USA. weckp@unlv.nevada.edu
Physical Chemistry Chemical Physics : PCCP
|October 30, 2009
Summary
This study details the structure and stability of technetium (Tc) clusters. Technetium clusters exhibit properties similar to manganese, with specific sizes predicted as most stable for experimental identification.
Area of Science:
- Physical Chemistry
- Materials Science
- Quantum Chemistry
Background:
- Technetium (Tc) clusters are of interest due to their unique electronic and structural properties.
- Understanding the behavior of subnanometer transition metal clusters is crucial for materials science.
Purpose of the Study:
- To investigate the geometric and electronic structures of neutral technetium clusters (Tc(n), n=2-15).
- To determine the kinetic stability and identify the most stable Tc cluster configurations.
- To provide computational data for experimental characterization of Tc clusters.
Main Methods:
- All-electron scalar relativistic calculations were employed.
- Spin-polarized density functional theory (DFT) was utilized.
- Analysis included binding energies, electron affinity, ionization potential, and frontier orbital energy gaps.
Main Results:
- Structural evolution of Tc(n) clusters (n=3-8) mirrors that of manganese (Mn) clusters.
- Binding energy per atom increases with cluster size, reaching 2.35 eV for Tc(15).
- Electron affinity and ionization potential align with the metallic droplet model for Tc(n) (n>6), converging to bulk Tc work function.
Conclusions:
- Tc(3), Tc(4), Tc(6), Tc(12), and Tc(13) are predicted as the most kinetically stable clusters.
- The study provides vibrational spectra for experimental identification of Tc clusters.
- Computational findings offer insights into the properties of subnanometer technetium clusters.
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