Twinned Nanodiamond Data Set

Results of density functional tight binding (DFTB) simulations for a series of fully relaxed, five-fold multiply twinned, diamond nanoparticles enclosed by different combinations of (100) and (111) surfaces. The surfaces are either clean (reconstructed), or hydrogen terminated (passivated). The structures range in size from 85 to 980 carbon atoms, and results are provided for the total energy of the neutral, anionic and cationic particles; bonding statistics including bond lengths (d), angles (Theta) coordination numbers and fractional hybridizations; and electronic properties including the ionization potential, electron affinity and band gap. Each structure is labelled and entire set is summarized in the spreadsheets provided.