The structural and electronic properties of In(n)N(n = 1-13) clusters

Area of Science:

• Materials Science
• Computational Chemistry
• Solid State Physics

Background:

• Understanding the properties of Indium Nitride (In(n)N) clusters is crucial for developing novel electronic and optoelectronic materials.
• Previous research has explored various semiconductor clusters, but the specific size-dependent behaviors of In(n)N require detailed investigation.

Purpose of the Study:

• To investigate the structural and electronic properties of Indium Nitride (In(n)N) clusters for n=1-13.
• To determine the stability and bonding characteristics of these clusters.
• To analyze the size-dependent electronic properties, including energy gaps and electron affinities.

Main Methods:

• Density-functional theory (DFT) with the generalized gradient approximation (GGA) was employed.
• Structural optimizations were performed to determine equilibrium geometries.
• Electronic properties were analyzed using Mulliken population analysis and calculations of energy gaps, vertical ionization potentials (VIP), and electron vertical affinities (VEA).

Main Results:

• Equilibrium structures transition from linear (n=1,2) to planar (n=3-5) and finally to three-dimensional (n=6-13).
• Higher stability was identified for clusters at n=3, 7, and 9, correlating with binding energy per atom.
• An even-odd alternating pattern was observed in the energy gap, VIP, and VEA with increasing cluster size.

Conclusions:

• In(n)N clusters exhibit distinct structural transitions and enhanced stability at specific sizes.
• The bonding in small In(n)N clusters shows some ionic character.
• Size-dependent electronic properties, including VIP and VEA, display predictable trends with increasing cluster size, offering insights for material design.