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It has recently been demonstrated that N-heterocyclic carbenes (NHCs) formself-assembled monolayers (SAMs) on metal surfaces. Consequently, it isimportant to both characterize and understand their binding modes to fullyexploit NHCs in functional surface systems. To assist with this effort, we haveperformed {\it first-principles} total energy calculations for NHCs on Au(111)and simulations of X-ray absorption near edge structure (XANES). The NHCs wehave considered are N,N-dimethyl-, N,N-diethyl-,N,N-diisopropylbenzimidazolylidene ($^B$NHC$^X$, with X=Me, Et, and iPr,respectively) and the bis-$^B$NHC$^X$ complexes with Au derived from thesemolecules. We present a comprehensive analysis of the energetic stability ofboth the $^B$NHC$^X$ and the complexes on Au(111) and, for the former, examinethe role of the wing group in determining the attachment geometry. Furtherstructural characterization is performed by calculating the nitrogen K-edgeX-ray absorption spectra. Our simulated XANES results give insight into (i) therelationship between the $^B$NHC$^X$/Au geometry and the N($1s$) $\rightarrow$$\pi^\ast/\sigma^\ast$, pre-edge/near-edge, absorption intensities, and (ii)the contributions of the molecular deformation and molecule-surface electronicinteraction to the XANES spectrum. Our simulations are compared with recentexperimental results.

Simulation of XANES spectroscopy and the calculation of total energies for N-heterocyclic carbenes on Au(111)