Molecular adsorption and multilayer growth of pentacene on Cu(100): Layer structure and energetics

摘要: We used the partial charge tight binding method to perform a full structure optimization determine equilibrium adsorption geometries, energetics, and local redistribution for molecular multilayer growth of pentacene on Cu(100). found that single molecule induces only localized perturbation metal lattice which is limited topmost layers. At saturation coverage four stable topologies (Brick, Wave, Lines Zigzag) were identified, all based molecules lying flat surface with central phenyl ring adsorbed in top position. Only two (Brick Wave) out structures are able sustain growth. In both cases, assembling beyond second layer corresponds transition from tilted geometry, pentacenes adopt face-plane-face arrangement leading herringbone structure. The energetics different reported as function number density by calculating cohesive, stress, electrostatic energies. dominant orientation agreement average tilt angle 65\ifmmode^\circ\else\textdegree\fi{} between plane Cu derived near edge x-ray absorption spectroscopy monolayer film deposited