Superatom orbitals ofSc3N@C80and their intermolecular hybridization onCu(

Abstract

We investigate the electronic structure of an endohedral fullerene, Sc 3 N@C 80 , chemisorbed on Cu͑110͒-͑2 ϫ 1͒-O surface by scanning tunneling microscopy and density-functional theory. Scanning tunneling microscopy and spectroscopy identify a series of delocalized atomlike superatom molecular orbitals ͑SA-MOs͒ in the Sc 3 N@C 80 and its aggregates. By contrast to C 60 , the encapsulated Sc 3 N cluster in Sc 3 N@C 80 distorts the nearly-spherical central potential of the carbon cage, imparting an asymmetric spatial distribution to the SAMOs. When Sc 3 N@C 80 molecules form dimers and trimers, however, the strong intermolecular hybridization results in highly symmetric hybridized SAMOs with clear bonding and antibonding characteristics. The electronic-structure calculations on Sc 3 N@C 80 and its aggregates confirm the existence of SAMOs and reproduce their hybridization as observed in the experiment.

Superatom orbitals of C60on Ag(111): Two-photon photoemission and scanning tunneling spectroscopy

“…This would, however, require tuning these levels to near the Fermi level, for instance, by endohedral doping of C 60 . 39 Developing an understanding of the energetics and interactions of superatom levels may provide avenues for exerting control over their energies. 4 The correspondence between structure in 2PPE and STS measurements for C 60 on Ag(111) was established.…”

Theoretical study on the one‐, two‐, and three‐photon absorption properties of exohedral functionalized derivative of Sc3N@C80

“…Thereafter, a number of TNT endohedral fullerenes were synthesized and investigated [23][24][25]. In this series of EMFs, Sc 3 N@C 80 which is the first member has been investigated experimentally and theoretically [26][27][28]. The stability of these EMFs can be ascribed to the electron transfers from the encapsulated clusters to the fullerene C 2n cages which result in the negatively charged cage surfaces [29,30].…”

Optical vortex driven charge current loop and optomagnetism in fullerenes

“…We evaluate then the magnetic field inside the fullerene cage due to the respective surface charge currents. To this end two established facts are important: i) Recent experiments [4] and first principle calculations [5,6,7,8,9,10,11,12] unveiled the existence of so-called super atomic molecular orbitals (SAMOs) in C 60 which are diffuse, unoccupied orbitals bound by the (molecular cage) central potential and have thus well-defined orbital angular momenta (s, p, and d); they extend way beyond the site-defined bound π orbitals and hence they are less affected by doping or modifications of the geometry. Indeed, ab initio calculations suggest the existence of SAMOs for larger or doped fullerenes.…”