B20N20团簇的结构与稳定性

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 Cab and C2 symmetry were more stable than the isomer with sixteen hexagons and six squares in C2 symmetry which was previously deemed to the most stable by 79.5 and 13.8 kJ/mol respectively. The isomer with two decagons in S10 symmetry is much higher in energy than the most stable structure in C4h symmetry by 637.2 kJ/mol.

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 C₂ symmetry were more stable than the isomer with sixteen hexagons and six squares in C₂ symmetry which was previously deemed to the most stable by 79.5 and 13.8 kJ/mol respectively. The isomer with two decagons in S₁₀ symmetry is much higher in energy than the most stable structure in C_4h symmetry by 637.2 kJ/mol.