Journal of Materials Science

, Volume 54, Issue 14, pp 10249–10260 | Cite as

Electronic states of 3D aromatic molecules on Au(111) surfaces: adsorption of carboranethiol

  • Takuto Aoki
  • Yuta Nakahama
  • Tadao Ikeda
  • Masako Shindo
  • Masanobu Uchiyama
  • Ken-ichi ShudoEmail author
Computation and theory


To clarify the effect of covalent surface adsorption on the geometric and electronic structure of carboranes, p-carboranethiol (pCT) was deposited on clean Au(111) surfaces under vacuum and the resulting systems were probed by scanning tunneling microscopy, scanning tunneling spectroscopy and ultraviolet photoelectron spectroscopy. The spectral features observed at different pCT coverage levels revealed the emergence of new electronic states near the surface, which were analyzed using ab initio calculations. The resulting computational and experimental data are used to explain the contributions of these states to bonding between the substrate and adsorbate, resonance with metallic substrate states and substrate-mediated intermolecular interactions.



The project was financially supported by the Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research C (Kakenhi 16K04992). Some of the calculations presented here were performed using Hokusai and Sekirei: The supercomputer facilities of the Advanced Center for Computing and Communication, Riken, and the Institute for Solid State Physics, University of Tokyo, respectively. The authors gratefully acknowledge the assistance of Prof. Koichi Ohno (Current affiliation: Tohoku University, and the Institute for Quantum Chemical Exploration) with computation. In addition, K.S. wishes to express special thanks to Dr. Hideaki Muratake (Current affiliation: Katsura Chemical Co., Ltd.) for his assistance with chemical synthesis.


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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of PhysicsYokohama National UniversityYokohamaJapan
  2. 2.Osaka Institute of TechnologyOsakaJapan
  3. 3.Cluster of Pioneering Research (CPR), Advanced Elements Chemistry LaboratoryRIKENWako-shiJapan

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