| Journal Title /掲載ジャーナル名 |
Journal of the American Chemical Society |
| Publication Year and Month /掲載年月 |
May, 2026 |
| Paper Title /論文タイトル |
4s Molecular Orbitals and Strongly Correlated 3d States in TiOx and VOx |
| DOI /論文DOI |
10.1021/jacs.5c22806 |
| Author of Waseda University /本学の著者 |
MIZOKAWA, Takashi(Professor, Faculty of Science and Engineering, School of Advanced Science and Engineering):Last Author |
| Related Websites /関連Web |
– |
| Abstract /抄録 |
We have investigated the electronic structure of the rocksalt TiOx and VOx systems using polarization-dependent hard X-ray photoelectron spectroscopy. The ability to disentangle the various subshell contributions allowed us to unveil the presence of cation 4s molecular orbitals centered around anion vacancies. We observed a close relationship between the presence of these molecular orbitals and the conductive properties of the oxide material, exemplifying the importance of the 4s degrees of freedom for low-valent transition metal compounds. The experimentally vanishing intensity at the Fermi level classifies TiOx and VOx as bad metals and strongly suggests that stoichiometric and defect-free TiO and VO are Mott–Hubbard insulators. |
