Lowest-energy structures of cationic (m = 1–12) clusters from first-principles simulated annealing

Lowest-energy structures of odd-sized cationic P 2 m + 1 + (m = 1–12) clusters have been determined from first-principles simulated annealing followed by more accurate geometry optimization within the framework of density functional theory. For P n + with n > 11, the current global minimum structures are more favorable than those previously reported ones. A structural motif based on P7, P8, P9, and P10 building blocks and P2 bridge was revealed for the medium-sized P n + clusters.