The equilibrium and low-lying isomeric structures of ArnOH (X2π) clusters for n = 1 to 15 were discussed using simulated annealing calculations. It was found that in the clusters with n = 7 to 9, OH was under pentagonal pyramid formed by six Ar atoms, while the other bind to its exterior, away from OH. The analysis suggested the reconstruction of global minimum of Arn+1 by replacement of one Ar atom with OH.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry