The possible occurrence of a Peierls distortion in metallic uniform linear chains of group 11 atoms is examined on the basis of first-principles DFT calculations and orbital interaction analysis. It is found that, contrary to expectations based on the fact that these systems must possess a half-filled one-dimensional band, none of the three chains of atoms is susceptible to a Peierls dimerization. It is shown that both strong s-z 2 mixing and d 10-d 10 repulsions are at the heart of this unexpected result. The relationship of these results with the presence of uniform silver chains in the recently reported (Ca7N4)[Ag ~1.33] phase is discussed. © 2009 Springer-Verlag.
|Journal||Theoretical Chemistry Accounts|
|Publication status||Published - 1 Jan 2009|
- DFT calculations
- Linear chains
- Peierls distortions