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Niobium clusters

Results for niobium clusters Basin-hopping calculations using the Finnis-Sinclair potential have been run for several cluster sizes. Our main focus at present is on Nb10.

We have taken our Finnis-Sinclair structures and optimized these, at the BLYP/LANL2DZ level of theory, using full analytic 2nd derivatives at each optimization step.

Follow the links on the right to select from minimum energy structures or transition state structures. Then click on the cluster image to download the Cartesian coordinates of each optimized structure.


These are some of the minima that are connected up to four Diamond-Square-Diamond (DSD) rearrangments away from structure 1. The relative energy, calculated at the BLYP/LANL2DZ level of theory is also given.
1. ΔE = 0.0 eV
2. ΔE = 0.99 eV
3. ΔE = 1.39 eV
4. ΔE = 1.57 eV
5. ΔE = 1.78 eV
6. ΔE = 1.81 eV
7. ΔE = 1.81 eV
8. ΔE = 1.85 eV
9. ΔE = 1.93 eV
10. ΔE = 1.97 eV
11. ΔE = 2.10 eV
12. ΔE = 2.18 eV
13. ΔE = 2.21 eV
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DSD transition states

The images below show the relevant square in the DSD rearrangment in red. The connectivity (according to the numbering scheme for the minima) is given below each structure.
1 - 2
1 - 6
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