Deciphering the origin of variation in the spin ground state and oxidation state of a {Mn19} cluster on a Au(111) surface: is the Au(111) surface innocent?

Abstract

Periodic DFT calculations on a {Mn₁₉} cluster possessing S = 83/2 ground state and its reduced variant on a Au(111) surface unravel the importance of structural distortions that triggered drastic variations in the J values leading to a large reduction in the spin ground state. Reduction of Mn^III ions leads to antiferromagnetic Js with a very small spin ground state manifesting the non-innocent behavior of the Au(111) surface.