Adsorption Projects
Glycine on gold
DFT simulations were used to predict the vibrational spectra of neutral and zwitterion glycine on gold, which will help interpret SERS spectra.
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Mohammadpour and Johnston, Computational and Theoretical Chemistry, 1227 114224 (2023)
Aromatic molecules on silicon
Density functional theory was used to study the adsorption configuration of benzene on silicon. Inclusion of van der Waals forces stabilised the butterfly structure.
Johnston, et al. Phys. Rev. B 81 235428 (2010)
Johnston, et al. Phys. Rev. B 77 121404(R) (2008)
Johnston and Nieminen, Phys. Rev. B 76 85402 (2007)
Self-assembled monolayers
Halogenated aromatic molecules on platinum exhibit a bistable adsorption energy profile. The relative stability of these states can be tuned by varying the number or type of halogen atoms. In collaboration with Sara Fortuna, a lattice model was used to investigate the self-assembly of halogenated aromatic monolayers on platinum. In the animation we see molecules move from a physisorbed state (blue/green) to a chemisorbed state (red/black).
Fortuna et al. JPCC122 14459 (2018)
Fortuna et al. JCP 144 134707 (2016)
Johnston et al. Surf. Sci. 644 113-121 (2016)
Peköz et al. JPCC 118 6235-6241 (2014)
