Abstract
The adsorption geometries and interface electronic structure of C60 adsorbed on the Si(100)2 × 1 reconstruction surface have been investigated. Twelve adsorption geometries with different adsorption sites and molecular orientations are taken into account. The adsorption energy calculations discover more favorable adsorption geometries of a single C60 molecule. Simulated scanning tunneling microscope (STM) images distinctly show the intramolecular features, which depend only on the molecule orientation. Charge density difference (CDD) analysis and surface work function calculations confirm the negative charge transfers from Si(100)2 × 1 substrate to C60. The orbital hybridization and chemical bonding of interface C and Si atoms are clarified by density of states (DOS) and partial DOS (PDOS) analysis.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
