Calculated electronic density of states and structural properties of tetrahedral amorphous carbon
Tutkimustuotos › › vertaisarvioitu
|Julkaisu||Diamond and Related Materials|
|DOI - pysyväislinkit|
|Tila||Julkaistu - huhtikuuta 2000|
A series of tetrahedral amorphous carbon structures with different microscopic mass densities was generated by calculations based on the density functional theory with a local density approximation and using a method of melting-cooling cycles. A detailed investigation of the properties of the simulated structures has been carried out. Particularly, the short-range order, nearest neighbour distances, fractions of sp1, sp2 and sp3 sites, average C-C-C bond angles and electronic density of states have been analyzed. The simulated structures and calculated properties are in good agreement with those obtained by others and with the experimental data. An unexpected observation is the presence of planar structures, which are typical for graphite, in the sample with low density. In addition, the nearest neighbour distance in the sample with mass density 3.54 g/cm3 is different from those reported previously. Possibilities to compare the density of states obtained from the simulations with the experimental results from scanning tunnelling spectroscopy and X-ray near edge spectrum are discussed.