Presentation Information
[17a-PB2-7]Structural identification and infrared spectral analysis of C3N5 via density functional theory
〇Shusuke Yoneyama1, Kosei Ito2, Paul Fons1, Kei Noda1 (1.Keio Univ., 2.Tokyo Metropolitan Univ.)
Keywords:
DFT
This study aimed to identify the elusive molecular structure of nitrogen-rich polymeric carbon nitride (C3N5), a promising candidate for next-generation photocatalysts. Infrared (IR) spectra simulated via density functional theory (DFT) calculations using VASP and Phonopy were compared with experimental results, while the validity of the computational methodology was also verified. Evaluations of multiple structural models revealed that the heptazole-based "Structure a" is consistent with the broad spectral profile and specific vibrational modes observed experimentally, suggesting that it serves as the fundamental backbone of the synthesized C3N5.