Structure of Si(111)3×2 induced by alkaline-earth metals

초록

We have performed total-energy calculations to study the atomic and electronic structure of the Si(111)3 × 2 surfaces induced by the adsorption of alkaline-earth metals (AEMs). Not only Ba but all other AEMs such as Mg, Ca, and Sr are found to induce a Si reconstruction into the honeycomb chain-channel structure. The structural and the electronic properties tend to follow the atomic size of the "AEM". The Mg atom is an exceptional case, for instance, showing a much smaller binding energy compared to other AEM atoms. The deviation of Mg is attributed to its significantly large ionization energy.

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