The adsorptions of silicon doped beryllium cluster toward water molecule

The influence of the Silicon atom of the Be _{n +1} H ₂ O cluster is investigated by the first principles calculation method based on density functional theory. The results are as follows: the water molecule tends to adsorb on the outer surface of Be _n Si cluster in parallel, and the structure of the cluster changes strikingly after adsorption. The H-O bonds in the water molecule are extended or even broken, and the reactivity of H ₂ O significantly increases. After silicon atom doping, the adsorption energy of the cluster is 5.3–10.9 eV, which is noticeably higher than that of the Be _n H ₂ O cluster (3.7–5.4 eV), and the average binding energy and HOMO-LUMO GAP (HLG) of the cluster also increase. Frontier orbital and state density analysis manifested that the hybridization rate of Be _n Si cluster with the water molecular orbitals is higher than that of Be _{n +1} cluster. In contrast, the orbital hybridization within water molecules is reduced. This results in an enhanced interaction between cluster and the water molecule, but reduces the H-O bond in the water molecule. This causes the water molecule to dissociate. Our study proclaims that the doping of the silicon atom facilitates the interaction between beryllium cluster and the water molecule, and enhances the reactivity of the water molecule at the same time. The adsorption of the water molecule on Be _n Si cluster is typical dissociative adsorption. PACS number(s): 73.22.-f, 36.40.Cg, 36.40.Ei