The Road to 13−15 Nano Structures: Structures and Energetics of (MYH2)4 Tetramers (M = B, Al, Ga; Y = N, P, As)

2010-01-14T00:00:00Z (GMT) by Alexey Y. Timoshkin Henry F. Schaefer
AIIIBV compounds are important for the development of advanced ceramic semiconductor and nanoelectronic materials, solar cell elements, and light-emitting diodes. A series of these group 13−15 compounds of the general formula M4Y4H8 (M = B, Al, Ga; Y = N, P, As) has been theoretically studied at the B3LYP/TZVP level of theory. The stability of different isomer structures is discussed to reveal the competitiveness of group 13−13, group 13−15, and group 15−15 bonding. Preferential bonding patterns are established, and trends in the stability with respect to M and Y are also discussed. New structural types, featuring perfectly planar M4 and Y4 rings, have been established.