کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5425486 | 1395857 | 2006 | 9 صفحه PDF | دانلود رایگان |
To describe the adsorption of large organic molecules on metal surfaces, to calculate the corresponding diffusion and rotation barriers, the semi-empirical mono-electronic Hamiltonian of the ASED molecular orbital method have been completed to take into account three body interaction terms. The full re-parametrization of this ASED+ version of ASED was determined on the specific case of benzene adsorbed on Cu(1Â 1Â 0) and a full transferability assumed for the member of the polyacene series also adsorbed on Cu(1Â 1Â 0). The adsorption energies, geometries, diffusion and rotation barriers are very well described by this new semi-empirical technique of calculation opening the way of optimizing larger conjugated molecule on surface for uni-molecular mechanics or electronics.
Journal: Surface Science - Volume 600, Issue 16, 15 August 2006, Pages 3243-3251