Cluster geometries from density functional calculations — prospects and limitations
The use of density functional methods to calculate the structures and energies of clusters of atoms is discussed. Applications to phosphorus and sulphur show that unexpected structures occur even in small clusters. Calculations of many isomers of carbon clusters from C4 to C32.) (n even) show striking results, with periodic patterns in several structural classes. Gradient corrections are signiacant, but regular within a. given cluster type. Some strengths and limitations of the approach are discussed.
PACS36.40.−c Atomic and molecular clusters 61.46.+w Clusters, nanoparticles, and nanocrystalline materials
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- 2.L.T. Wille, J. Venn J. Phys, A 18, L419, L11. 1. 3 (1985)Google Scholar
- 3.See, for example, R.O. Jones, O. Gunnarsson: Rev. Mod. Phys. 61, 689 (1989); Density Functional Theory, NATO ASI Series, Series B: Physics, Vol. 337, ed. by Gross, R.M. Dreizier ( Plenum, New York 1. 995 )Google Scholar
- 7.E.A. Rohifing, D.M. Cox, A. Kaldor: J. Cchwr(133).!hern. Phys. 81, 3322 (198.4)Google Scholar
- 9.A detailed survey’ of carbon cluster research to 1989 has been given by W. Weltner, In. R.J. Van Zee: Chem. Rev. 89. 1713 (1989)Google Scholar
- 11.P.W. Fowler, D.E. Mariolopoulos: An Atlas of Pullerenes ( Clarendon Press. Oxford 1995 )Google Scholar
- 11.A.D. Becke: Phys. Rev. A 38, 3098 (1988) [exchange energy] J.P. Perdew: Phys. Rev. B 33, 8822 (1986) (correlation energy]Google Scholar
- 12.DGauss prog-ram, UniChem package of Oxford Molvcrda?: Group (triple zeta basis with polarization functions T VP, auxiliary basis A2). LSD approximation: S.H. Vosko, L. Wilk, M. Nusair: Can. J. Phys. 53, 1385 (1950)Google Scholar
- 14.See, for example, P. Ballone, R.O. Jones: J. Chain. Phys. 100, 4941 (1994) [P, AsGoogle Scholar
- 15.K. Raghayachari: in Recent Advance:3 in the Chemistry and Physics of Fullerenes and Related Materials, Vol. 3, ed. by K.M. Kadish, R.S. Ruoff (Electrochemical Society, Pennington, New Jersey 1996 ) p. 894Google Scholar