Toward Mesoscale Properties of Self-Assembled Monolayers of SMM on Au(111): An Integrated Ad Hoc FF and DFT Study

In nanotechnology, a preservation of the electronic and magnetic properties of an adsorbated molecular system and the control of its organization on a surface is mandatory for any technological application. Recently, in silico approaches demonstrated to be of fundamental support to experimental investigations in this hot and promising field. In this framework, an integrated MM (molecular mechanics) and DFT (density functional theory) approach for the modelization of single molecule magnets (SMMs) on surface has been developed and applied to study the adsorption of [Fe4(L)2(dpm)6] (Hdpm = dipivaloylmethane and H3L = 2-hydroxymethyl-2-phenylpropane-1,3-diol), Fe4Ph, on an unreconstructed surface of Au(111). The adsorption process and its effects on the geometrical parameters and the magnetic properties are presented. The proposed method shows to be reliable enough to pave the route toward the access to the mesoscopic properties of SMM monolayers by in silico approach.