Density Functional Theory Study on the Adsorption of Carbon Monoxide Molecule by Beryllium Clusters
An all-electron calculation of BenCO(n=2-13)clusters have been performed by using density functional theory with the generalized gradient approximation at the Perdew-Wang 91 level.The results reveal that CO molecule tends to be adsorbed horizontally on the surface of pure Ben clusters and occupies the outer positions of beryllium clusters.After adsorption,the structure of the main clusters does not change greatly,but the adsorption of CO molecule will reduce the symmetry of Ben clusters.When n is 6,8,the adsorption of beryllium clusters to CO molecule is relatively strong,and when n is 4,7,11,the adsorption of beryllium clusters to CO molecule is relatively weak.After adsorption of CO molecule,most of the Be-Be bonds and the C-O bond become longer,that is,the adsorption of carbon monoxide weakens the interactions of Be-Be and C-O.After adsorption,the HOMO-LUMO Gap,vertical ioniza-tion potential and vertical electron affinities of BenCO clusters change obviously.The HLG of BenCO shows obvious odd-even oscillation and the maximum value appears at Be8CO.The change trends of VIP and VEA curves of clusters before and after adsorption are basically the same.With the increase of the number of atoms,the VIP of clusters decreases while the VEA of clusters increases gradually.The adsorp-tion of CO molecule has a great influence on the stability of pure Ben clusters.The C-O bond length,the Be-Be bond length and HLG of clusters change greatly.The magic number structure Be8CO still exists after adsorption.
Beryllium clustersCarbon monoxide moleculeAdsorptionsDensity functional theory
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