• Ground state structures and properties of Si3H𝑛 (𝑛 = 1–6) clusters

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    • Keywords

       

      Car–Parrinello molecular dynamics; hydrogenated silicon clusters; electronic structure calculation.

    • Abstract

       

      The ground state structures and properties of Si3H𝑛 (1 ≤ 𝑛 ≤ 6) clusters have been calculated using Car–Parrinello molecular dynamics with simulated annealing and steepest descent optimization methods. We have studied cohesive energy per particle and first excited electronic level gap of the clusters as a function of hydrogenation. Hydrogenation is done till all dangling bonds of silicon are saturated. Our results show that over coordination of hydrogen is favoured in Si3H𝑛 clusters and the geometry of Si3 cluster does not change due to hydrogenation. Cohesive energy per particle and first excited electronic level gap study of the clusters show that Si3H6 cluster is most stable and Si3H3 cluster is most unstable among the clusters considered here.

    • Author Affiliations

       

      D Balamurugan1 R Prasad1

      1. Department of Physics, Indian Institute of Technology, Kanpur 208 016, India
    • Dates

       
  • Bulletin of Materials Science | News

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