The topic of this computational research focused on several alkaline earth metal (AEM, Be~Ca) atoms adsorbed on Si10 Silicon cluster at the B3LYP/6-311++G(3df) level. We obtained the structures of the lowest-energy hybrid clusters and then investigated their corresponding geometries, binding energies (BE), adsorption energies (Ead), charge distributions, and band gaps. We also discussed the energy difference for alkaline earth metal hybrid clusters (AEM-Si10) between singlet and triplet states.
We found also that the calculated AEM-Si10 isomers with varied spin multiplicities clearly revealing different behaviors, and the AEM-Si10 isomer with singlet state is more stable. From our calculated results, it is found that the formation of Be-Si bond is majorly through covalent bond, and the Ca-Si counterpart is mainly bound by ionic bond. The binding energies of the more stable products of Be, Mg and Ca adsorbed on small Silicon cluster (Si10) are all higher than 4.0 eV, but the adsorption energy of Mg atom adsorbed on Si10 cluster is small than Be and Ca. Besides, the energy band gap of Be-Si10 is higher than Mg-Si10 and Ca-Si10 counterparts.
