Structure and stability of B20N20 cluster

B3LYP/6-31G* density functional theory calculations have been carried out on the structure and stability of ten B20N20 clusters. It was found that two new proposed isomers with two octagons, twelve hexagons, eight squares in C-4h and C-2 symmetry were more stable than the isomer with sixteen hexagons and six squares in C-2 symmetry which was previously deemed to the most stable by 79.5 and 13.8 kJ/mol respectively. The isomer with two decagons in S-10 symmetry is much higher in energy than the most stable structure in C-4h symmetry by 637.2 kJ/mol.