Structural features for hydrated CN− clusters at room temperature

Monte Carlo simulations have been carried out for CN−(H2O)n (n = 1–8) at room temperature using bond-bond type potential functions. The radial distribution functions and the corresponding running coordination numbers revealed the mean pictures of the gas phase hydration of CN− ion. The analysis of the quenched structures for n = 1–4 revealed that entropy effect plays important roles in these clusters. The picture of the hydration behavior shows that the CN− ion cannot be simply classified a ‘structure breaker’ in aqueous systems: the N-side of this ion is a ‘structure maker’ rather than a ‘structure breaker’ and the C-side is a real ‘structure breaker’.