Ground state structures and properties of Si3H�?? (�?? = 1�??6) clusters

[摘要] The ground state structures and properties of Si₃H_ð‘�?? (1 â‰�? ð‘�?? â‰�? 6) clusters have been calculated using Carâ€�?�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 Si₃H_ð‘�?? 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.

[学科分类] 材料工程

[关键词] Carâ€�?�Parrinello molecular dynamics;hydrogenated silicon clusters;electronic structure calculation.