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

The ground state structures and properties of Si ₃H_n (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.