Computational Studies on SAMs of {Mn6} SMMs on Au(111): Do Properties Change Upon Grafting?

A report of a periodic density functional (DF) study on two {Mn6} SMM complexes of general formula Mn(III)6O2(R-sao)6(O2C-th)2L4-6], where HO2C-th=3-thiophene carboxylic acid, saoH2 = salicylaldoxime, R = H and L = EtOH (1) or R = Et and L = (EtOH)4(H2O)2 (2) [Mn(III)6O2(R-sao)6(O2C-th)2L4-6], where R = H (1) or Et (2), performed to ascertain the structure of their self-assembled monolayers (SAM) on the Au(111) surface. Their magnetic properties in vacuum and in the adsorbed state have also been computed and our results clearly demonstrate that the grafting process is expected to not be a smooth one as it alters their bulk structure and, consequently, their magnetic properties.