Ground-state geometry of small Ni-C clusters
نویسندگان
چکیده
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.
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