Geometrical and electronic properties of the plane-like selfassembled structured (In12N12)n (n=1–9) nanomaterials based on In12N12 cages connecting with four-membered rings

• Published in: Microporous and mesoporous materials 2021-04, Vol.318, p.111041, Article 111041
• Main Authors: Zhao, Run-Ning, Chen, Rui, Han, Ju-Guang
• Format: Article
• Language: English
• Subjects: Assemble materials; Charge-transfers; Energy gaps; InN)12n nanoclusters; Relative stabilities
• ISSN: 1387-1811; 1873-3093
• DOI: 10.1016/j.micromeso.2021.111041

Geometries, growth patterns, and electronic properties of (InN)12n nanoclusters are investigated at the GGA-PBE level with LanL2DZ basis set for In atoms and 6-31G(d) basis set for N atoms. Based upon the optimized geometries, growth patterns are discussed and the geometries of ground state of (InN)12n nanoclusters deviate slightly to their higher symmetries; The relative stabilities of (InN)12n in terms of calculated fragmentation energies are considered, the remarkable magic numbers of stabilities are assigned as n = 4, 6, and 8, the newly formed (InN)48 is selected as the new formed building block for cluster-assembled film nanomaterials; Furthermore, the odd-even oscillation and the even-numbered nanoclusters are bigger than the odd-numbered ones, reflecting that the nanoclusters with even-numbered In12N12 units have stronger stability than those with odd-numbered In12N12 units. The calculated charge-transfers of the most stable (InN)12n nanoclusters are increased as the cluster's size being extended, reflecting that the ionic bonding becomes stronger as the size of nanocluster is increased; the ionic bonding and static interactions enhance the stabilites of the newly formed (InN)12n nanoclusters. The calculated energy gaps are decreased with size of nanoclusters being increased, reflecting that quantum size effect is indirectly exhibited; Moreover, the energy gaps at the regions of 1.98–2.46 eV indicate that the (InN)12n nanoclusters being assembled by the In12N12 units are the distinct semiconductor nanomaterials and have potential applications in nanosciences and nanotechnologies, particular for the application in energy and photoelectronic devices. One-dimensional semiconductor nanostructures are ideal systems for exploring fundamental physical properties at the nanoscale, which are of great importance for applications in nanoelectronics and nanophotonics as well as energy. The size-specific and stable clusters are used as the building blocks for cluster-assembled nanomaterials, and their interesting properties surely depend on the small size and uniformity of individual clusters and vary remarkably with their sizes and compositions. Self assembling nanostructured InN nanosheets show obviously potential applications in photoelectronic and energetic devices. [Display omitted] •The remarkable magic numbers of stabilities are assigned as (InN)48.•The odd-even oscillation is exhibited and the even-numbered nanoclusters are bigger than the odd-numbered