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Synthesis of Nine-atom Deltahedral Zintl Ions of Germanium and their Functionalization with Organic Groups
Published on: February 11, 2012
Theoretical study of Ng--NiN(2) (Ng=Ar,Ne,He)
Yuriko Ono1, Tetsuya Taketsugu
1Research Laboratory for Nuclear Reactors, Tokyo Institute of Technology, 2-12-1 Ookayama Meguro, Tokyo 152-8550, Japan.
The Journal of Chemical Physics
|July 23, 2004
Summary
Nickel nitride (NiN2) and noble gas atoms (Ar, Ne, He) were studied. Calculations show NiN2 binds strongly with Ar, Ne, and He, with frequencies aligning with experimental data for NiN2 in solid argon.
Area of Science:
- Computational chemistry
- Quantum chemistry
- Materials science
Background:
- Nickel nitride (NiN2) is a molecule of interest with potential applications.
- Understanding the interactions of NiN2 with noble gases is crucial for its stabilization and characterization.
Purpose of the Study:
- To investigate the binding energies of NiN2 with Argon (Ar), Neon (Ne), and Helium (He).
- To calculate the Ni-N-N bending frequencies for NiN2 and Ar-NiN2 complexes.
- To compare computational results with experimental data for validation.
Main Methods:
- Multireference perturbational (CASPT2) method for binding energy calculations.
- Density Functional Theory (DFT) with MPWPW91 functionals for frequency calculations.
Main Results:
- Binding energies: NiN2-Ar (11.52 kcal/mol), NiN2-Ne (4.06 kcal/mol), NiN2-He (7.37 kcal/mol).
- Calculated Ni-N-N bending frequencies: 310.7 cm(-1) for NiN2 and 358.7 cm(-1) for Ar-NiN2.
- The calculated Ar-NiN2 frequency (358.7 cm(-1)) closely matches the experimental value (357.0 cm(-1)) for NiN2 in solid argon.
Conclusions:
- NiN2 exhibits significant binding energies with noble gas atoms, particularly Argon.
- Computational methods accurately predict the vibrational frequencies of NiN2 complexes.
- The study validates the use of DFT and CASPT2 for investigating metal-nitride-noble gas interactions.
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