Paper SS-TuP15
Universal Calibration of Computationally Predicted N 1s Binding Energies for Interpretation of XPS Experimental Measurements

Tuesday, October 31, 2017, 6:30 pm, Room Central Hall

An independent approach was obtained to calibrate simulated N 1s core level energies by density functional theory to interpret XPS experimental measurements. In this work, we compare the application of two basis sets, LANL2DZ and 6-311G+(d,p) and B3LYP functional and analyse the correlation factors contributing to theoretical with experimental results. The correlation is first examined with the known nitrogen-containing functional groups on well-characterized and well-understood organic monolayers and then applied to a number of nitrogen-containing chemical systems where the nature of the chemical environment of nitrogen atoms had only been proposed based on a number of analytical techniques. Based on this independent calibration approach, a high degree of correlation is obtained and the basic strategies for comparing computationally predicted and experimentally obtained values are proposed.