Computational screening of carbon monoxide (CO) adsorption over neutral and charged Al7 clusters

Abstract

A density functional theory study on the structures and chemical bonding of charged (Al7+ and Al7−) and neutral Al7 clusters is presented. A distorted octahedral structure with an aluminum atom decorating one of the aluminum faces of the octahedron is predicted for these clusters. The AdNDP analysis reveals double (σ- and π-) aromatic and antiaromatic characteristics of Al7+ and Al7− clusters, respectively. The UV-Vis Spectra of these clusters are also investigated using TD-DFT method. The molecular adsorption of carbon monoxide on the mentioned clusters is also explored. It is found that, the binding of CO through its carbon atom on considered clusters is a physical adsorption and Al7− cluster shows the most tendency for the CO adsorption. The NBO analysis and density of states spectra confirm the weak interaction between carbon atom of CO and the aluminum atom of these clusters.

Keywords

• Theoretical chemistry
• Physical chemistry
• Materials chemistry