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Title: Atomlike, Hollow-Core–Bound Molecular Orbitals of C₆₀

Abstract

The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. The atomic electron orbitals that underlie molecular bonding originate from the central Coulomb potential of the atomic core. We used scanning tunneling microscopy and density functional theory to explore the relation between the nearly spherical shape and unoccupied electronic structure of buckminsterfullerene (C60) molecules adsorbed on copper surfaces. Besides the known p* antibonding molecular orbitals of the carbon-atom framework, above 3.5 electron volts we found atomlike orbitals bound to the core of the hollow C60 cage. These “superatom” states hybridize like the s and p orbitals of hydrogen and alkali atoms into diatomic molecule-like dimers and free-electron bands of one-dimensional wires and two-dimensional quantum wells in C60 aggregates. We attribute the superatom states to the central potential binding an electron to its screening charge, a property expected for hollow-shell molecules derived from layered materials.

Authors:
; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
934626
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Science, 320(5874):359-362
Additional Journal Information:
Journal Volume: 320; Journal Issue: 5874; Journal ID: ISSN 0193-4511
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN; ATOMS; BONDING; CENTRAL POTENTIAL; COPPER; COULOMB FIELD; DIMERS; ELECTRONIC STRUCTURE; ELECTRONS; FUNCTIONALS; HYDROGEN; QUANTUM WELLS; SCANNING TUNNELING MICROSCOPY; SHAPE; Environmental Molecular Sciences Laboratory

Citation Formats

Feng, Min, Zhao, Jin, and Petek, Hrvoje. Atomlike, Hollow-Core–Bound Molecular Orbitals of C₆₀. United States: N. p., 2008. Web. doi:10.1126/science.1155866.
Feng, Min, Zhao, Jin, & Petek, Hrvoje. Atomlike, Hollow-Core–Bound Molecular Orbitals of C₆₀. United States. https://doi.org/10.1126/science.1155866
Feng, Min, Zhao, Jin, and Petek, Hrvoje. 2008. "Atomlike, Hollow-Core–Bound Molecular Orbitals of C₆₀". United States. https://doi.org/10.1126/science.1155866.
@article{osti_934626,
title = {Atomlike, Hollow-Core–Bound Molecular Orbitals of C₆₀},
author = {Feng, Min and Zhao, Jin and Petek, Hrvoje},
abstractNote = {The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. The atomic electron orbitals that underlie molecular bonding originate from the central Coulomb potential of the atomic core. We used scanning tunneling microscopy and density functional theory to explore the relation between the nearly spherical shape and unoccupied electronic structure of buckminsterfullerene (C60) molecules adsorbed on copper surfaces. Besides the known p* antibonding molecular orbitals of the carbon-atom framework, above 3.5 electron volts we found atomlike orbitals bound to the core of the hollow C60 cage. These “superatom” states hybridize like the s and p orbitals of hydrogen and alkali atoms into diatomic molecule-like dimers and free-electron bands of one-dimensional wires and two-dimensional quantum wells in C60 aggregates. We attribute the superatom states to the central potential binding an electron to its screening charge, a property expected for hollow-shell molecules derived from layered materials.},
doi = {10.1126/science.1155866},
url = {https://www.osti.gov/biblio/934626}, journal = {Science, 320(5874):359-362},
issn = {0193-4511},
number = 5874,
volume = 320,
place = {United States},
year = {Thu Apr 17 00:00:00 EDT 2008},
month = {Thu Apr 17 00:00:00 EDT 2008}
}