Abstract
The stable geometries and atomization energies for the clusters Ni n (n=2-5) are predicted with all-electron density functional theory (DFT), using the BMK hybrid functional and a Gaussian basis set. Possible isomers and several spin states of these nickel clusters are considered systematically. The ground spin state and the lowest energy isomers are identified for each cluster size. The results are compared to available experimental and other theoretical data. The molecular orbitals of the largest cluster are plotted for all spin states. The relative stabilities of these states are interpreted in terms of superatom orbitals and no-pair bonding.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 783-790 |
| Number of pages | 8 |
| Journal | Journal of Molecular Modeling |
| Volume | 18 |
| Issue number | 2 |
| DOIs | |
| State | Published - Feb 2012 |
Funding
This work was supported in part by a University of Central Florida (UCF) start-up grant. SG gratefully acknowledges an I2lab fellowship. The computer time was generously provided by the Department of Energy’s (DOE) National Energy Research Scientific Computing Center (NERSC), the Institute for Simulation and Training’s supercomputing facility (STOKES), and the UCF I2lab.
Keywords
- Density functional theory
- Geometry and energetics
- Hybrid exchangecorrelation functionals
- Molecular orbitals
- Small metallic clusters
- Unrestricted Kohn-Sham
ASJC Scopus subject areas
- Catalysis
- Computer Science Applications
- Physical and Theoretical Chemistry
- Organic Chemistry
- Inorganic Chemistry
- Computational Theory and Mathematics