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The morphological and electronic properties of isolated and monolayer phasesof carboxyl- and amine-functionalized carboranethiols on unreconstructedAu(111) were determined using density functional theory calculations byincluding van der Waals interactions. The groups are effective in the assemblyof pristine adlayers on gold and also offer functionality when exposed at theSAM-environment interface. Anisotropy brought by both functional groupsincreases tilting of carboranethiols relative to the surface normal andabsolute values of the dissociative chemisorption energies. Positionalisomerization and the functional groups modify the molecular dipole momentswhich influnce the adsorption characteristics. Even though carboxylic acid andamine groups have different chemical properties, they have similar effects onthe adsoprtion characteristics of carboranethiols. Dense packing favorsintermolecular interactions which gives a stronger binding relative to isolatedadsorption. The carboranethiols with the functional groups can be arranged inthe same lateral direction or in a dimer conformation with molecues facing eachother. Carboxyl and amine groups offer functionalization of cabranethiol SAMsand in conjuction with positional isomerization shift tunability ranges of thework function of gold to higher energies.

Carboxyl and Amine Functionalized Carboranethiol SAMs on Au(111) : A Dispersion Corrected Density Functional Theory Study