Abstract
We use density functional theory (DFT) to report the interaction of Si20 cluster with NO2 molecule. NO2 gas is an environmental pollutant. The reaction between the Si20 cluster and NO2 molecule is predicted to be barrierless. We have calculated and discussed optimized geometry, binding energy, charge transfer mechanism, dipole moment, and HOMO-LUMO analysis of Si20-2NO2 complex. We have also calculated the various essential global reactivity descriptors.
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