Elementary Polarizability of Sc/Fullerene/Graphene Aggregates and Di/Graphene–Cation Interactions

Elementary Polarizability of Sc/Fullerene/Graphene Aggregates and Di/Graphene–Cation Interactions

Interacting induced-dipoles polarization in code POLAR allows molecular polarizability, which is tested with Sc_n/C_n [fullerene/ graphene (GR)]/Sc_n@C_m clusters. Polarizability sees clusters of unlike sizes, parting isomers. Bulk limit is estimated from Clausius– Mossotti relation. Clusters are more polarizable than the bulk. Theory yielded this for small Si_n/Ge_n/Ga_nAs_m; however, experiment, reversely for larger Si_n/Ga_nAs_m/Ge_nTe_m. Smaller clusters need not act like middle: surface dangling bonds cause small-clusters polarizability that resembles metallic. Code AMYR models GR(2)– M^z+. A 24-atom plane models GR. M^z+ is placed on GR top (T)/ bridge (B)/hollow (H). GR–Mz+ stability decays: H>E>T. From H to T, stability drops 75%, 16%, 14%, 35%, 19% and 31% for Li⁺/Na⁺/ K⁺/M⁺ mean/Ca²⁺/average. In GR2–M^z+ from H to B to T, stability decays 4%/1%. Drops are smaller than GR–Mz+. Dispersion differs less than GR–M^z+. GR is more aware than GR₂ to Mz⁺, M^+/2+ swap and site.