Diamondoids are beneficial in understanding how these blocks combine to form nanoscale and bulk. Carbon diamondoids were first found in petroleum and were synthesized and purified in the laboratory afterwards. One of these structures is diamondoids used to investigate the molecular and nanoscale limits of cubic diamond structure materials.
The current widespread application of nanomaterials and their molecular limits is increasing interest in discovering the exact molecular species that can be formed at such scales. Investigation of nanoscale and molecular scale requires different approaches than that of bulk. Natural bond orbital population analysis shows that the bonding of the present wurtzoids and diamondoids differs from ideal sp 3 bonding. Charge transfer, infrared, nuclear magnetic resonance and ultraviolet-visible spectra are investigated to identify the main spectroscopic differences between hexagonal and cubic structures at the molecular and nanoscale. Distribution of angles and bonds manifest the main differences between hexagonal and cubic diamond-type structures. The calculated binding energy per atom shows that wurtzoids are tighter structures than diamondoids.
The calculated energy gap of these molecules (called hereafter wurtzoids) shows the expected trend of gaps that are less than that of cubic diamondoid structures. This part can be repeated to increase the ratio of hexagonal to cubic diamond and other structures. The hexagonal part of this molecule is included in the C 12 central part of this molecule. This molecule and its combined blocks are similar to diamondoid molecules that are used as building blocks of cubic diamond crystals and nanocrystals. In the present work, we propose a molecule (C 14H 14) that can be used as a building block of hexagonal diamond-type crystals and nanocrystals, including wurtzite structures.