Abstract

MORALES-DUARTE, A. N.  and  PACHECO-SANCHEZ, J. H.. A study of the attack to one water molecule by either aluminum or cadmium atoms. Rev. mex. fis. [online]. 2013, vol.59, n.1, pp.20-25. ISSN 0035-001X.

A study of the attack to a water molecule by either aluminum or cadmium atoms is accomplished for determining their interaction geometry. The existence of certain number of geometrical zones for repulsion and attraction of Al and Cd atoms when these interact with the water molecule is obtained using Density Functional Theory. Our results clearly show the existence of defined geometries where the interaction is the strongest for chemical bonds formation.

Keywords : Atomic bonding; potential energy curves; density functional theory; metal-molecule interaction.

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