Exploring the Coexistence of Spin States in [Fe-(tpy-ph)${}_2$]${}^{2+}$ Complexes on Au(111) using ab initio calculations

Naveen K. Dandu, Alex Taekyung Lee, Sergio Ulloa +3

In this work, we systematically study the electronic structure and stability of spin states of the [Fe-(tpy-ph)${}_2$]${}^{2+}$ molecule in both gas phase and on a Au(111) substrate us…