A designer 32-electron superatomic CBe8H12 cluster: core–shell geometry, octacoordinate carbon, and cubic aromaticityElectronic supplementary information (ESI) available: Cartesian coordinates for optimized structures of CBe8H12 (1), Be8H122+ (2), and NBe8H12+ (3) clusters and their three lowest-lying isomers (nB–nD) at the PBE0-D3/def2-TZVPP level (Table S1); calculated WBIs, natural atomic charges, and HOMO–LUMO energy gaps of 1–3 at PBE0-D3/def2-TZVPP, as well as their NICSs (Table S2); composition analysis for occupied CMOs of 1 and 2 (Tables S3 and S4); optimized GM structures of cubic clusters 1–3 at PBE0-D3/def2-TZVPP along with their lowest-lying isomers nB–nD (Fig. S1); WBIs and natural atomic charges of cluster 1 at PBE0-D3/def2-TZVPP (Fig. S2); RMSDs of cluster 1 during the BOMD simulations at selected temperatures (Fig. S3); pictures of CMOs for cluster 2 (Fig. S4); and optimized quasi-linear chain nanostructures of clusters (CBe8H12)2, (CBe8H12)3, and (CBe8H12)4 at PBE0/def2-TZVP (Fig. S5). See DOI: 10.1039/d0nj00778a

A designer 32-electron superatomic CBe8H12 cluster: core–shell geometry, octacoordinate carbon, and cubic aromaticityElectronic supplementary information (ESI) available: Cartesian coordinates for optimized structures of CBe8H12 (1), Be8H122+ (2), and NBe8H12+ (3) clusters and their three lowest-lying isomers (nB–nD) at the PBE0-D3/def2-TZVPP level (Table S1); calculated WBIs, natural atomic charges, and HOMO–LUMO energy gaps of 1–3 at PBE0-D3/def2-TZVPP, as well as their NICSs (Table S2); composition analysis for occupied CMOs of 1 and 2 (Tables S3 and S4); optimized GM structures of cubic clusters 1–3 at PBE0-D3/def2-TZVPP along with their lowest-lying isomers nB–nD (Fig. S1); WBIs and natural atomic charges of cluster 1 at PBE0-D3/def2-TZVPP (Fig. S2); RMSDs of cluster 1 during the BOMD simulations at selected temperatures (Fig. S3); pictures of CMOs for cluster 2 (Fig. S4); and optimized quasi-linear chain nanostructures of clusters (CBe8H12)2, (CBe8H12)3, and (CBe8H12)4 at PBE0/def2-TZVP (Fig. S5). See DOI: 10.1039/d0nj00778a