[17p-S2_204-1~18] 23.1 Joint Session N "Informatics"

3:45 PM - 4:00 PM JST(6:45 AM - 7:00 AM UTC)Presentation by Applicant for JSAP Young Scientists Presentation Award

[17p-S2_204-9] Analysis of XAS spectra of alkali-metal-intercalated bilayer graphene via first-principles calculations and manifold learning

〇Nao Kusano¹, Arpita Varadwaj¹, Reika Hasegawa¹, Masato Kotsugi¹ (1.Tokyo Univ. of Science)

Keywords:

Density Functional Theory (DFT),Graphene,Intercalation

In recent years, the development of high-capacity energy storage devices has been strongly demanded, and alkali metal intercalation into graphene layers is regarded as a promising approach. In this study, bilayer graphene models intercalated with alkali metals (Li, Na, K, Rb, and Cs) were constructed using density functional theory (DFT), and carbon K-edge X-ray absorption spectra (XAS) were calculated. Furthermore, dimensionality reduction was applied to analyze the XAS data, enabling visualization of concentration-dependent changes in the electronic structure. Clear separation was observed in the low-concentration region, whereas spectral differences were reduced at high concentrations due to the saturation of charge transfer.