Presentation Information
[9a-PA1-45]Stability and Electronic States of Dense and Porous M-BHT Metal-Organic Frameworks
〇(M1)Ryo Masaki1, Michi-To Suzuki1 (1.Osaka Met. Univ.)
Keywords:
Metal-Organic Framework,electronic states,first-principles calculations
M-BHT, a class of Metal-Organic Frameworks (MOFs) with a two-dimensional framework, exhibits two distinct structures, a densely packed structure and a porous structure containing pores. While the structure adopted by M-BHT depends on the transition metal M, the understanding of the origin of its structural stability remains limited. In this study, we investigated the structural stability and stabilization mechanism of the dense and porous structures of M-BHT (M = Mn, Fe, Co, Ni, Cu, Zn) through the analyses of total energies and electronic structures with first-principles calculations.