Chemical Physics Letters, Vol.684, 60-66, 2017
Weakening of Si Si bonding in exohydrogenated Si-60 nanoclusters
We performed density functional theory (DFT) analyses of several hollow cage-like Si-60 nanoclusters and found a favoring of exohydrogenation in terms of reduced binding energies in all the structures except the Si-60 fullerene. Further investigation into the effects of exohydrogenation on the Si-Si bonding network revealed a level of weakening in Si-Si bonds. A correlation was established between the magnitude of this weakening and the success of exohydrogenation in stabilizing the nanocluster. In addition, we found a slightly bent chain of individual Si-20 units to exhibit the lowest binding energy among the present group of Si-60 clusters studied here. 2017 Published by Elsevier B.V.