โ Scribed by J. Diaz-Valdes; F.A. Gutierrez; A.R. Matamala; C.D. Denton; P. Vargas; J.E. Valdes
No coin nor oath required. For personal study only.
In this work we have calculated the ground state energy of the hydrogen molecule, H รพ 2 , immersed in the highly inhomogeneous electron gas around a metallic surface within the local density approximation. The molecule is perturbed by the electron density of a crystalline surface of Au h1 0 0i with the internuclear axis parallel to the surface. The surface spatial electron density is calculated through a linearized band structure method (LMTO-DFT). The ground state of the molecule-ion was calculated using the Born-Oppenheimer approximation for a fixed-ion while the screening effects of the inhomogeneous electron gas are depicted by a Thomas-Fermi like electrostatic potential. We found that within our model the molecular ion dissociates at the critical distance of 2.35 a.u. from the first atomic layer of the solid.
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