Evolution of bulk-like properties in mercury microclusters |
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| Authors: | P P Singh K S Dy |
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| Institution: | 1. Department of Materials Science and Mineral Engineering, University of California, 94720, Berkeley, CA, USA
2. Department of Physics and Astronomy, University of North Carolina at Chapel Hill, 27599-3255, Chapel Hill, NC, USA
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| Abstract: | The transition from non-metallic to metallic behavior of mercury microclusters, Hg n , withn ranging from 2 to 79, is investigated using first principles tight-binding linear muffin-tin orbital method. Then dependence of the ionization potential, the cohesive energy, the energy gap, and the nature of the bonding indicates metallic behavior for Hg n withn≧80. The average bond length of Hg clusters is found to be larger than that of the bulk. Our results are in good agreement with experiments. |
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