I. Optimization of the Si-NC superlattice
We produced superlattices of atom-centered H-terminated Si-NCs. We performed a self-consistent lattice/atom/electron relaxation cycle to find the Si-NC superlattices that minimized the total energy. Two situations were study, stacked and connected NCs arranjed in two superlattices, simple cubic (sc) and face-centered cubic (fcc) superlattices.
| stacked | connected | diameter | fcc | sc | fcc | sc | ------------------------------------------------------- ~ 2 nm | 63.3929 42.0278 52.1310 40.4852
*all values in a.u.
Soon, I’ll be adding the other NCs sizes.