The road to 13-15 nano structures: structures and energetics of (MYH(2))(4) tetramers (M = B, Al, Ga; Y = N, P, As).
A(III)B(V) 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 M(4)Y(4)H(8) (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 M(4) and Y(4) rings, have been established.
Inorganic Chemistry Group, Department of Chemistry, St. Petersburg State University, University Pr. 26, Old Peterhof, 198504 Russia. alextim@AT11692.spb.edu
Alexey Y
AY
Timoshkin
Henry F
HF
Schaefer