Simulation of XPS C1s Spectra of Organic Monolayers by Quantum Chemical Methods

• DOI: 10.1021/la400445s
• Publication Date: 2013-04-02T14:14:50Z
• Authors: Marcel Giesbers; Antonius T. M. Ma...; Han Zuilhof
• Keywords: Thio-; Chemical shift; Carbon fibers

Several simple methods are presented and evaluated to simulate the X-ray photoelectron spectra (XPS) of organic monolayers polymeric layers by density functional theory (DFT) second-order Møller–Plesset (MP2) in combination with a series basis sets. The simulated carbon (C1s) XPS as obtained via B3LYP/6-311G(d,p) or M11/6-311G(d,p) calculations good agreement (average mean error <0.3 eV) experimental spectra, estimates C1s can be EC1s(exp) = 0.9698EC1s(theory) + 20.34 (in (B3LYP/6-311G(d,p)). As result, elucidate binding energies different species within an layer and, this way, greatly aid assignment complicated spectra. paper gives wide range examples, including haloalkanes, esters, (thio-)ethers, leaving groups, clickable functionalities, bioactive moieties.