Partial dissociation of water on Fe${}_3$O${}_4$(001): adsorbate induced charge and orbital order

Narasimham Mulakaluri, Rossitza Pentcheva, Maria Wieland +2

The interaction of water with Fe${}_3$O${}_4$(001) is studied by density functional theory (DFT) calculations including an on-site Coulomb term. For isolated molecules dissociative ads…