We have investigated the structural and electronic properties of AlnN clusters for n = 1–22 using ab initio calculations based on density functional theory. Nitrogen prefers to stay at inside position for n < 10 and at the surface for n > 10. The binding energy of Aln increases with N addition. However, the binding energy of AlnN cluster shows a steep increase from n = 1–3 and thereafter a gradual decline up to n = 12. For n > 12, the binding energy is found to be nearly constant. With N doping, ionization potential (IP) and electron affinity (EA) shows a significant change in pattern w.r.t Aln clusters for n ≤ 10. For n > 10 the pattern is oscillatory which is similar to pure Aln. The electronic properties of Aln are altered to a great extent with HOMO-LUMO gap increasing from 0.1 eV–1.6 eV in Aln to 0.5 eV–3.0 eV in AlnN respectively. The HOMO-LUMO gap variation over a wide range could be exploited for tuning optical gap in visible range. The spin multiplicities and the Mulliken charges of AlnN clusters indicate significant charge redistribution in the vicinity of N atom which may lead to change in the chemical reactivity at sites suitable for catalytic activities. The calculated results are in agreement with existing experimental and theoretical results.
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