Bonding of water to copper atom at an almost random interaction

A.N. Morales-Duarte, J.H. Pacheco-Sánchez

Resumen


The results of a density functional theory (DFT) study of the bonding between water and an ionized copper atom are presented through an all-electron calculation. The C1;C2v and Cs approaches of the metal atom toward the oxygen atom on H2O are investigated. The analysis shows the geometric dependency of the copper-water bonding energy in the form of approaching this metal to the water molecule. Bonding exists only in the conical region perpendicular to the plane of the water molecule with vertex in the oxygen atom. Our results suggest experimental possibilities such as copper transport in water, or preventing the copper from attaching onto the water molecule by orienting it by means of external electric fields to the directions less favorable to the reaction.


Palabras clave


ATOMIC BONDING; POTENTIAL ENERGY CURVES; DENSITY FUNCTIONAL THEORY; METAL-MOLECULE GEOMETRIC APPROACH

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