Ground-state geometry of small Ni-C clusters -: art. no. 241401

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 (131717) 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.