Showing papers by "Peter D. Ditlevsen published in 1993"
TL;DR: In this article, a semi-empirical tight-binding scheme based on the extended Huckel theory is proposed to model the potential energy hyper-surface (PES) on which the energy minima are found.
33 citations
TL;DR: In this paper, the binding energies of the intermediate surface formed on Ni(111) from adsorption of ethylamine (CH{sub 3} CH{sub 2}NH {sub 2}) have been calculated, using semi-empirical model based on the extended-Hueckel theory to calculate the energy of the surface ligands and the gas phase molecules.
Abstract: The binding energies of the decomposition products and intermediate surface formed on Ni(111) from adsorption of ethylamine (CH{sub 3}CH{sub 2}NH{sub 2}) have been calculated, using semiempirical model based on the extended-Hueckel theory to calculate the energies of the surface ligands and the gas-phase molecules. The results provide information about the energetics of the intermediate surface species which is not directly accessible experimentally. With the insight we have inferred a decomposition pathway which supports the one proposed by a recent experimental study. Furthermore, the calculations suggest a pathway for the hydrogenation to ethylamine (CH{sub 3}CH{sub 2}NH{sub 2}) from coadsorption of acetronitrile (CH{sub 3}CN) and hydrogen (H{sub 2}) on the surface. This proposal awaits experimental examination. 17 refs., 2 figs., 3 tabs.
8 citations