Published online by Cambridge University Press: 10 February 2011
We have performed an ab initio geometry optimization of hydrogenated silicon clusters Si6Hx,(O ≤ x ≤ 12), within the generalized gradient approximation (GGA-PW91) in the density-functional theory. We have found that hydrogenation of Si6 clusters provides contrasting effects on their stable structures depending on x. From calculation of zeropoint corrected formation energies, we also found bistability of silicon clusters in the existence of hydrogen.