Francisco Torrens and Gloria Castellano
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 Scn/Cn [fullerene/ graphene (GR)]/Scn@Cm 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 Sin/Gen/GanAsm; however, experiment, reversely for larger Sin/GanAsm/GenTem. Smaller clusters need not act like middle: surface dangling bonds cause small-clusters polarizability that resembles metallic. Code AMYR models GR(2)– Mz+. A 24-atom plane models GR. Mz+ 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–Mz+ from H to B to T, stability decays 4%/1%. Drops are smaller than GR–Mz+. Dispersion differs less than GR–Mz+. GR is more aware than GR2 to Mz+, M+/2+ swap and site.
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