QUANTUM-CHEMICAL MODELING OF THE ATOMIC AND ELECTRONIC STRUCTURE OF THIN DIAMOND-LIKE NANOCRYSTALLITES

The structural and electronic characteristics of thin diamond-like nanocrystallites (with cross-sectional areas 5 < S < 280 Å2) were investigated by the electron density functional tight binding (DFTB) method. A new type of extended “hybrid” (sp3 + sp2 ) nanostructures, in the form of monolithic diamond-like sp^3 crystallites encapsulated in a graphite-like sp^2 shell, was discovered.