Spin-State Engineering of Single Titanium Adsorbates on Ultrathin Magnesium Oxide

Experimental and theoretical data comprising the study of Ti adatoms and related species on MgO/Ag(100) using STM, ESR-STM, DFT and multiplet calculations.本数据集包含利用扫描隧道显微镜（Scanning Tunneling Microscope, STM）、电子自旋共振-扫描隧道显微镜（Electron Spin Resonance-Scanning Tunneling Microscope, ESR-STM）、密度泛函理论（Density Functional Theory, DFT）及多重态计算，针对MgO/Ag(100)晶面上的钛吸附原子及相关物种开展研究所得的实验与理论数据。