Hydrocarbons, geometric optimization

Two factors may be responsible for specific routes of adsorption and transformation of a hydrocarbon molecule on the catalyst surface a geometrical factor and an electronic factor. Certainly no ultimate conclusions with respect to adsorption geometry may be drawn on the basis of very small models of the site. We would rather show interrelations between the electronic structure of the host cluster or molecule and the preferable interaction geometry with the guest hydrocarbon molecule and point out the consequences regarding further reaction routes. The results discussed in this paragraph will be based on DFT geometry optimization within the LDA approximation... 

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