Density functional theory study of the structure and vibrational modes of acrylonitrile adsorbed on Cu(100)
Abstract
We present a theoretical study of the structure and vibrations of C) and the
N) groups are the anchorage sites to the surface atoms. Low energy transition barriers allow fast isomerization between both structures. Molecular
C and the C
N stretching modes, in agreement with recent experimental measurements [Tornero et al., Phys. Chem. Chem. Phys., 2011, 13, 8475].