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Fabrication and Optimization of Type II Silicon Clathrate Films
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Reactivity between medium-sized silicon cluster and NO2: first principles study.

Ankur Chahal1, Haider Abbas2

  • 1Department of Physics, Manav Rachna University, Faridabad, Haryana, India.

Journal of Molecular Modeling
|February 19, 2021
PubMed
Summary
This summary is machine-generated.

The interaction between silicon clusters (Si20) and nitrogen dioxide (NO2) gas is barrierless, indicating potential for environmental remediation applications. This study details the electronic properties and reactivity of the Si20-NO2 complex.

Keywords:
Environmental pollutantsInteraction of NO2 molecule with Si20 clusterMedium-sized silicon clusterNO2

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Area of Science:

  • Computational chemistry
  • Materials science
  • Environmental science

Background:

  • Nitrogen dioxide (NO2) is a significant air pollutant.
  • Silicon clusters are explored for various chemical applications.

Purpose of the Study:

  • To investigate the interaction between silicon clusters (Si20) and NO2 molecules.
  • To analyze the electronic structure and reactivity of the resulting complex.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • Geometry optimization.
  • Analysis of binding energy, charge transfer, dipole moment, and HOMO-LUMO gap.

Main Results:

  • The reaction between Si20 and NO2 is predicted to be barrierless.
  • Detailed analysis of the Si20-2NO2 complex's optimized geometry and electronic properties.
  • Calculation of global reactivity descriptors.

Conclusions:

  • The Si20 cluster shows promising reactivity towards NO2.
  • The findings suggest potential for silicon clusters in NO2 capture or conversion.