Rotation, translation, charge transfer, and electronic structure of C 60 on Cu(111) surface

摘要: The energetics and electronic structure of a ${\mathrm{C}}_{60}$ monolayer on Cu(111) surfaces have been investigated thoroughly via large-scale first-principles density functional theory. calculated adsorption site orientation the molecule, work function are in excellent agreement with experimental observations. We find that translational motion across Cu-Cu bonds can be barrierless, while $360\ifmmode^\circ\else\textdegree\fi{},$ on-site rotational is subject to barrier 0.3 eV. A close ${0.8e}^{\ensuremath{-}}$ charge transfer per molecule from surface determined, which provides important insights into number measurements. Our analysis also indicates transferred electrons localized plane between surface, bands near Fermi level highly hybrid reflecting strong metal-fullerene coupling. Furthermore, an dipole moment clarifies puzzling phenomenon regarding function.