Nano structures of group 13-15 mixed heptamer clusters: a computational study

Area of Science:

• Computational Chemistry
• Materials Science
• Inorganic Chemistry

Background:

• Group 13-15 elements are crucial building blocks for novel materials.
• Understanding mixed heptamer structures is key to designing new clusters.
• Previous studies focused on binary clusters, leaving mixed systems less explored.

Purpose of the Study:

• Investigate structural and thermodynamic properties of group 13-15 mixed heptamers.
• Determine preferential bonding patterns for constructing mixed heptameric clusters.
• Compare mixed heptamers with binary analogs to assess stability and electronic properties.

Main Methods:

• Density functional theory (DFT) approach used for systematic investigation.
• Analysis of structural parameters, thermodynamic properties, band gaps, and dipole moments.
• Comparison of 18 lowest-energy structures for each heptamer series.

Main Results:

• Mixed heptamers exhibit higher thermodynamic stability than monomer mixtures.
• Formation favorability is contingent on the specific group 13-15 element pairs used.
• Arsenic-containing heptamers show smaller band gaps (4.62-4.98 eV), approaching semiconducting behavior.

Conclusions:

• Mixed heptamers offer enhanced stability over individual monomers.
• Tailoring element combinations is critical for successful mixed heptamer synthesis.
• The electronic properties, particularly band gaps, can be tuned by incorporating specific elements like arsenic.