MD Simulation of 2D Rb Liquid and Solid Phases in Graphite
We present here initial results of our molecular dynamics (MD) study of an intercalated two dimensional (2D) Rb liquid modulated by its periodic graphite host/1–4/. The circular average of the in-plane liquid structure factor S(q) has been experimentally determined by X-ray scattering for stage 2 Rb/4/, K/5/ and Cs/6/ in highly oriented pyrolytic graphite (HOPG) and there is considerable X-ray photographic data on the anisotropic liquid scattering from intercalated graphite single crystals/6–9/. There is also extensive information on the in-plane alkali dynamics from inelastic/10/ and quasielastic/11/ neutron scattering that may be directly compared to MD calculations of S(q,ω).
KeywordsMolecular Dynamic Simulation Highly Orient Pyrolytic Graphite Diffuse Peak Graphite Intercalation Compound Intercalate Graphite
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