Electronic structure and stability of binary and ternary aluminum‐bismuth‐nitrogen nanoclusters

The electronic structure and stability in binary and ternary aluminum‐bismuth‐nitrogen nanoclusters up to six atoms are studied using density functional theory (DFT). The lowest energy geometries were obtained by sampling the geometrical space with a Monte Carlo method and geometry optimizations, at DFT level, with M06L functional. The clusters stability is analyzed using formation and fragmentation energies. Our results show that a high concentration of nitrogen presents a tendency to form nitrogen clusters. highest occupied molecular orbital‐lowest unoccupied molecular orbital gaps show the well‐known oscillation as the number of atoms is increased. Bonding between Al, Bi, and N has mainly a π character. Bismuth and aluminum atoms tend to promote high multiplicity states in small clusters. These new binary and ternary materials provide a potential new field in optoelectronics and high energetic material compounds. © 2014 Wiley Periodicals, Inc.