Linear programming energy parameter optimization

Table I presents the geometrical optimization results and corresponding binding energies of the different free and adsorbed on graphene H2-Pd structures. The most stable free system is I, while the second maximum corresponds to the structure III. The nearly linear IV state has a considerable lower energy, so it is extremely unstable. Similar geometrical parameters and energies have been found by Efremenko et al. using the DFT program Gaussian94 [10].

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