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Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
Interplay between structure, stoichiometry and properties of technetium nitrides
Philippe F Weck1, Eunja Kim, Kenneth R Czerwinski
1Department of Chemistry, University of Nevada-Las Vegas, Las Vegas, NV 89154, USA. weckp@unlv.nevada.edu
Dalton Transactions (Cambridge, England : 2003)
|May 26, 2011
Summary
This study explores new technetium nitride (Tc-N) phases, predicting stable hexagonal Tc(3)N and Tc(2)N subnitrides. These findings offer insights into technetium-nitrogen system relationships.
Area of Science:
- Materials Science
- Solid-State Chemistry
- Computational Materials Science
Background:
- Technetium (Tc) and its compounds are of interest due to their unique electronic and magnetic properties.
- Recent discoveries of rhenium nitride analogues suggest potential for similar technetium subnitrides.
- Understanding Tc-N phase stability and properties is crucial for materials development.
Purpose of the Study:
- To investigate the structural and electronic properties of novel technetium nitride phases.
- To predict the stability and characteristics of hexagonal Tc(3)N and Tc(2)N subnitrides.
- To elucidate the relationships between stoichiometry, structure, and properties in the Tc-N system.
Main Methods:
- First-principles calculations
- Gradient-corrected density functional theory (DFT)
- Structural and property analysis of Tc-N phases
Main Results:
- Predicted stable hexagonal Tc(3)N and Tc(2)N subnitride phases.
- Calculated structures and properties for the novel Tc subnitrides.
- Comparison of Tc subnitrides with bulk Tc and Tc mononitride.
Conclusions:
- The novel Tc subnitride phases, Tc(3)N and Tc(2)N, are predicted to be stable.
- These findings expand the known phase diagram of the Tc-N system.
- The study provides a foundation for understanding structure-property relationships in technetium nitrides.
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