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Phys. Rev. B 64, 241401 (2001) [4 pages]

Ground-state geometry of small Ni-C clusters

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George E. Froudakis
Department of Chemistry, University of Crete, P.O. Box 1470, Heraklio, Crete, Greece 71409

Max Mühlhäuser
Institute of Theoretical Chemistry, University of Bonn, Wegelerstrasse 12, 52115 Bonn, Germany

Antonis N. Andriotis *
Institute of Electronic Structure and Laser, Foundation for Research and Technology–Hellas, P.O. Box 1527, 71110 Heraklio, Crete, Greece

Madhu Menon †
Department of Physics and Astronomy
Center for Computational Sciences, University of Kentucky, Lexington, Kentucky 40506-0045

Rapid Communication Received 3 April 2001; revised 7 September 2001; published 8 November 2001

The ground-state geometry of the NiC3 and NiC4 clusters is investigated using accurate ab initio methods and compared with predictions using the tight-binding molecular-dynamics (TBMD) method as well as the density functional theory (DFT) based siesta method. The ab initio methods predict the ground-state geometry of the NiC3 cluster to have a rhomboidal geometry, in agreement with the TBMD method. The siesta results, while predicting the ground-state geometry of NiC4 cluster in agreement with ab initio methods, do not correctly predict the ground-state electronic configuration of this cluster.


©2001 The American Physical Society

URL: http://link.aps.org/abstract/PRB/v64/e241401
DOI: 10.1103/PhysRevB.64.241401
PACS: 71.15.Pd, 71.15.Ap, 73.22.-f, 71.20.Tx

* Electronic address: andriot@iesl.forth.gr
† Electronic address: super250@pop.uky.edu

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