Ab initio density-functional calculations of the geometries, electronic structures, and magnetic moments of Ni-C clusters

C. Rey, M. M.G. Alemany, O. Diéguez, L. J. Gallego

Research output: Contribution to journalArticlepeer-review

Abstract

We have performed ab initio molecular dynamics simulations of the clusters Ni2, C2, C3, NiCn (n = 1-6), and Ni2Cn (n=4-6) using a fully self-consistent density-functional method that employs linear combinations of atomic orbitals as basis sets, standard norm-conserving pseudopotentials and the generalized gradient approximation to exchange and correlation. Our results for the pure clusters, which are compared with those obtained by other ab initio calculations, are in good agreement with available experimental data. Linear forms are energetically preferred for all the mixed clusters except NiC2, NiC6, and Ni2C6, which have cyclic structures. These latter findings differ markedly from results obtained recently using a tight-binding molecular dynamics method, which predict rhombic geometry for NiC3 and three-dimensional structures for NiC4, Ni2C4, NiC5, and Ni2C6.

Original languageEnglish
Pages (from-to)12640-12643
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume62
Issue number19
DOIs
StatePublished - 15 Nov 2000
Externally publishedYes

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