A theoretical investigation on fullerene-like phosphorus clusters

Ju Guang Han, Jorge A. Morales

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24 Scopus citations

Abstract

Representative fullerene-like phosphorus P n clusters in the range of 14 ≤ n ≤ 60 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 n 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 4 molecules, with their stability decreasing almost monotonically with the cluster size in the range of 14 ≤ n ≤ 40. 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.

Original languageEnglish
Pages (from-to)27-33
Number of pages7
JournalChemical Physics Letters
Volume396
Issue number1-3
DOIs
StatePublished - Sep 21 2004

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