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    Manipulating Localized Molecular Orbitals by Single-Atom Contacts

    Weihua Wang1, Xingqiang Shi2, Chensheng Lin2, Rui Qin Zhang2, Christian Minot2,3, Michel A. Van Hove2, Yuning Hong4, Ben Zhong Tang4, and Nian Lin1,*

    • 1Department of Physics, The Hong Kong University of Science and Technology, Hong Kong, China
    • 2Department of Physics and Materials Science, City University of Hong Kong, Hong Kong, China
    • 3Laboratoire de Chimie Théorique, Université Pierre & Marie Curie Paris 6, CNRS, UMR7616, Case 137, 4 place Jussieu, Paris, F-75252 Cedex France
    • 4Department of Chemistry, The Hong Kong University of Science and Technology, Hong Kong, China

    • *To whom all correspondence should be addressed. phnlin@ust.hk

    Phys. Rev. Lett. 105, 126801 – Published 13 September, 2010

    DOI: https://doi.org/10.1103/PhysRevLett.105.126801

    Abstract

    We have fabricated atom-molecule contacts by attachment of single Cu atoms to terpyridine side groups of bis-terpyridine tetra-phenyl ethylene molecules on a Cu(111) surface. By means of scanning tunneling microscopy, spectroscopy, and density functional calculations, we have found that, due to the localization characteristics of molecular orbitals, the Cu-atom contact modifies the state localized at the terpyridine side group which is in contact with the Cu atom but does not affect the states localized at other parts of the molecule. These results illustrate the contact effects at individual orbitals and offer possibilities to manipulate orbital alignments within molecules.

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