Unraveling the Origin of the Relative Stabilities of Group 14 M2N22+ (M, N = C, Si, Ge, Sn, and Pb) Isomer Clusters

摘要: We analyze the molecular structure, relative stability, and aromaticity of lowest-lying isomers group 14 M2N22+ (M N = C, Si, Ge) clusters. use gradient embedded genetic algorithm to make an exhaustive search for all possible isomers. Group clusters are isoelectronic with previously studied 13 M2N22– B, Al, Ga) that includes Al42–, archetypal all-metal aromatic molecule. In two groups clusters, cyclic present both σ- π-aromaticity. However, at variance linear isomer is most stable (C2Si22+ C2Ge22+) , it isoenergetic D4h in case C42+. Energy decomposition analyses calculated magnetic- electronic-based criteria help understand nature bonding origin stability global minima. Finally, c...