Abstract
The interatomic interactions and clustering of metal atoms have been studied by first-principles calculations in graphene, pentacene, and polyacetylene as representative organic systems. It is shown that long-range repulsive Coulomb interaction appears between metal atoms with small electronegativity such as Al due to their ionization on host organic molecules, inducing their scattered distribution in organic systems. On the other hand, metal atoms with large electronegativity such as Au are weakly bonded to organic molecules, easily diffuse in molecular solids, and prefer to combine with each other owing to their short-range strong metallic-bonding interaction, promoting metal cluster generation in organic systems.
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Acknowledgements
This work was partially supported by Grants-in-Aid for Scientific Research (Grant No. 26400310) from the Ministry of Education, Culture, Sports, Science, and Technology of Japan. We also acknowledge the supercomputing centers of the Institute of Solid State Physics of the University of Tokyo, Institute for Molecular Science, Kyushu University, and Chiba University for use of their facilities.
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Tomita, Y., Park, Tu. & Nakayama, T. Metal-atom Interactions and Clustering in Organic Semiconductor Systems. J. Electron. Mater. 46, 3927–3932 (2017). https://doi.org/10.1007/s11664-016-5090-4
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DOI: https://doi.org/10.1007/s11664-016-5090-4