Chemical Physics Letters, Vol.396, No.1-3, 27-33, 2004
A theoretical investigation on fullerene-like phosphorus clusters
Representative fullerene-like phosphorus P-n clusters in the range of 14 less than or equal to n less than or equal to60 are for the first time investigated with density functional theory (DFT) and Hartree-Fock (HF) methods. Total energies, structural properties, binding energies, and HOMO-LUMO gaps of several P-4 clusters are systematically calculated and discussed. Present results indicate that all the P-n clusters found on local energy minima are unstable with respect to dissociation into P-n molecules, with their stability decreasing almost monotonically with the cluster size in the range of 14 less than or equal ton less than or equal to40. In agreement with density functional tight-binding (DFTB) results, P-n clusters tend to behave differently from their C-n and Si-n equivalents as evinced by their decreased stabilities, pentagon-fusion patterns, and more expanded structures. (C) 2004 Elsevier B.V. All rights reserved.