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The strategy to remove the lone pairs of ligands combined with the bonding similarity between Li and Al have been utilized to design new planar tetracoordinate carbon (ptC) species C  2 v  CLiAl 2 E and CLi 2 AlE based on ptC global minima CAl 3 E (E = P, As, Sb, Bi) clusters. The explorations of potential energy surfaces and high-level CCSD(T) calculations indicate that these planar tetracoordinate carbon (ptC) species with 16 and 14 valence electrons (ve) are the global minima except for CLiAl 2 P. Bonding analyses reveal that there is one π and three σ bonds between C and ligands, one delocalized σ bond between the peripheral ligands, and three/two lone pairs for CLiAl 2 E and CLi 2 AlE (E = P, As, Sb, Bi). Especially, the C=E double bonds are crucial for the stabilities of these ptC clusters. The ptC core is governed by 2π + 6σ bonding, which conforms to the 8-electron counting. Born-Oppenheimer molecular dynamics (BOMD) simulations reveal that CLiAl 2 E and CLi 2 AlE (E = P, As, Sb, Bi) clusters are robust against isomerization and decomposition. The results obtained in this work complete the series of ptC CLi  n  Al 3- n  E (E = P, As, Sb, Bi; n = 0-3) systems and 18ve, 16ve, 14ve, and 12ve counting.

CLiAl2E and CLi2AlE (E = P, As, Sb, Bi): Planar Tetracoordinate Carbon Clusters with 16 and 14 Valence Electrons

CLiAl₂E and CLi₂AlE (E = P, As, Sb, Bi): Planar Tetracoordinate Carbon Clusters with 16 and 14 Valence Electrons