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Iwamoto, Masachika,Ogawa, Daisuke,Yasutake, Yuhsuke,Azuma, Yasuo,Umemoto, Hisashi,Ohashi, Kazunori,Izumi, Noriko,Shinohara, Hisanori,Majima, Yutaka American Chemical Society 2010 The Journal of Physical Chemistry Part C Vol.114 No.35
<P>We identified the orientation of individual Lu@C<SUB>82</SUB> molecules on alkanethiol self-assembled monolayers (SAMs) by scanning tunneling microscopy (STM) at a molecular resolution. STM images of Lu@C<SUB>82</SUB> on alkanethiol SAMs at 65 K showed a striped structure corresponding to the molecular orbitals of the Lu@C<SUB>82</SUB> molecule, suggesting that thermal rotation of Lu@C<SUB>82</SUB> on alkanethiol SAMs is prevented at 65 K. By comparing these molecular-resolution STM images with Kohn−Sham molecular orbitals of Lu@C<SUB>82</SUB> calculated by density functional theory (DFT), we identified the molecular orientation of Lu@C<SUB>82</SUB>. Spatial mapping of the differential conductance on individual Lu@C<SUB>82</SUB> molecules revealed that the local conductivity within a molecule became large around the Lu atom at a negative sample bias voltage. From spatial mapping of the differential conductance measurements, we also evaluated the HOMO−LUMO gap of Lu@C<SUB>82</SUB> to be 0.47 eV. From the results of the spatial mapping of the differential conductance and DFT calculations, the locally high conductivity around the Lu atom was attributed to the HOMO-2 level orbital concentrated on the Lu atom and its six nearest C atoms at 0.055 eV below the HOMO level. We demonstrated changes in the molecular orientation of Lu@C<SUB>82</SUB> by applying a high electric field (about 1 × 10<SUP>7</SUP> V/cm) with a large tunneling current (1.5 nA).</P><P><B>Graphic Abstract</B> <IMG SRC='http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jpccck/2010/jpccck.2010.114.issue-35/jp1023394/production/images/medium/jp-2010-023394_0007.gif'></P>