Interaction of Hg Atom with Bare Si(111) Surface

摘要

To evaluate the interaction between Hg atom and bare Si(111) surface, three types of silicon cluster models of Si4H7, Si7H10 and Si16H20 together with their Hg complexes were studied by using hybrid (U)B3LYP density functional theory method. Optimized geometries and energies for Hg atom on different adsorption sites indicate that: 1) the binding energies at different adsorption sites are small (ranging from ～3 to 8 kJ/mol dependent on the adsorption sites), suggesting a weak interaction between Hg atom and silicon surface; 2) the most favorable adsorption site is the on top (T) site. By analyzing their natural bonding orbitals, the possible reason of this difference is suggested.