Si-NC superlattices

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.