First principles density functional study of gas adsorptions on graphene bilayers


Authors:Yoshitaka Fujimoto

Affiliation:Department of Physics, Tokyo Institute of Technology

Abstract:第一原理密度汎関数理論に基づき、二層グラフェン上への環境汚染ガス吸着のエネルギー論やエネルギーバンド構造などを求めた。 その結果、一酸化窒素分子や二酸化窒素分子が二層グラフェン上に吸着することが分かった。また、これらの分子が吸着することにより、電荷の移動が起こることも分かった。


Publication related to your research
(Journal paper)

  • Y. Fujimoto and S. Saito: “Interlayer distances and band-gap tuning of hexagonal boron-nitride bilayers”, Journal of the Ceramic Society of Japan 124, 584-586 (2016).
  • Y. Fujimoto and S. Saito: “Gas adsorption, energetics and electronic properties of boron- and nitrogen-doped bilayer graphenes”, Chemical Physics 478, 55-61 (2016).
  • Y. Fujimoto and S. Saito: “Band engineering and relative stabilities of hexagonal boron-nitride bilayers under biaxial strains”, Physical Review B 94, 245427_1-8 (2016).


(International conference paper)

  • Y. Fujimoto and S. Saito: “Energetics and scanning tunneling microscopy images of B and N defects in graphene bilayer”, Springer Proceedings in Physics 186, 107-112 (2017).



  • Y. Fujimoto: “Structure, Stabilities, and Electronic Properties of Smart Ceramic Composites”, Sol-Gel based Nanoceramics Materials (Springer Publisher 2017) Chapter 4, pp.113-131.


Posted : March 30,2017