Abstract
The adsorption of buckminsterfullerene (C60) on metal surfaces has been investigated extensively for its unique geometric and electronic properties. The two-dimensional systems formed on surfaces allow studying in detail the interplay between bonding and electronic structures. Recent studies reveal that C60 adsorption induces reconstruction of even the less-reactive close-packed metal surfaces. First-principles computations enable access to this important issue by providing not only detailed atomic structure but also electronic properties of the substrate–adsorbate interaction, which can be compared with various experimental techniques to determine and understand the interface structures. This review discusses in detail the ordered phases of C60 monolayers on metal surfaces and the surface reconstruction induced by C60 adsorption, with an emphasis on the different types of reconstruction resulting on close-packed metal surfaces. We show that the symmetry matching between C60 molecules and metal surfaces determines the local adsorption configurations, while the size matching between C60 molecules and the metal surface lattice determines the supercell sizes and shapes; importantly and uniquely for C60, the number of surface metal atoms within one supercell determines the different types of reconstruction that can occur. The atomic structure at the molecule–metal interface is of crucial importance for the monolayer’s electronic and transport properties: these will also be discussed for the well-defined adsorption structures, especially from the perspective of tuning the electronic structure via C60–metal interface reconstruction and via relative inter-C60 orientations.
Highlights
The adsorption of large molecules on surfaces is gaining increasing attention because of the multitude of possible adsorption configurations, their numerous internal degrees of freedom, and the opportunities afforded by adsorbateinduced substrate reconstruction [1,2,3,4,5,6,7,8,9,10,11,12,13]
This review discusses in detail the ordered phases of C60 monolayers on metal surfaces and the surface reconstruction induced by C60 adsorption, with an emphasis on the different types of reconstruction resulting on close-packed metal surfaces
We show that the symmetry matching between C60 molecules and metal surfaces determines the local adsorption configurations, while the size matching between C60 molecules and the metal surface lattice determines the supercell sizes and shapes; importantly and uniquely for C60, the number of surface metal atoms within one supercell determines the different types of reconstruction that can occur
Summary
The adsorption of large molecules on surfaces is gaining increasing attention because of the multitude of possible adsorption configurations, their numerous internal degrees of freedom, and the opportunities afforded by adsorbateinduced substrate reconstruction [1,2,3,4,5,6,7,8,9,10,11,12,13]. We discuss in detail the ordered phases of C60 monolayers on close-packed metal surfaces and their frequent C60-induced interface reconstruction, with an emphasis on monolayers that have one C60 molecule per supercell. The well-ordered monolayer phases usually must be prepared experimentally at higher temperatures or through sufficient post-growth annealing, which could induce interface reconstruction, and polymerization or even decomposition of the C60 molecules [36, 40, 46], and this aspect will be discussed (note that there may be unreconstructed structures before such annealing, e.g., for C60 on Cu(111), even though there is no detailed structure determination for these [41]). Recent studies have discovered a series of ‘‘super-atom molecular orbitals’’ of C60 for its unoccupied energy levels that lie more than 3.5 eV above the Fermi level; these orbitals are bound to the spherical potential of the cage shell rather than the central potentials of the individual carbon atoms [16, 17]
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