Abstract
Density functional theory (DFT) method is used to analyse the electronic and vibrational properties of an indium nitride (InN) Nanocage doped withtransition metals(TMs). To investigate the impact of doping, an Indium atom is replaced with a TM atom (Mn, Fe, Co, and Cu) to produce transition metal doped Nanocages. According to present study, these transition metal doped indium nitride Nanocages are remarkably stable, and their HOMO-LUMO energy gaps are significantly lower than the pristine In12N12 Nanocage. To study the electronic property in details global reactivity descriptors such as hardness, ionisation potential, electron affinity and electrophilicity are calculated. Vibrational frequency analysis ensures that all the structures are real minima on the potential energy surface that means they are dynamically stable. The IR and Raman spectra reported here are intended to provide chemical insight into the characterization of these unidentified structures, allowing for further experimental study.
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