First-principles calculations on the structural evolution of solid fullerene-like CPx

Interpretation of electron diffraction patterns from amorphous and fullerene-like carbon allotropes

“…High curvature in CP x is also confirmed by theoretical calculations [6] which showed that P additive makes the formation of square defects energetically favourable in graphene structure introducing high curvature.…”

“…Density functional theory (DFT) calculations [6][7][8] showed that incorporation of N or P makes it energetically favorable to form pentagonal [7,8] or tetragonal [6] defects, respectively, introducing curvature of graphene sheets. This made it possible to deposit such FL coatings at moderate temperatures in the range of 150-450ºC [5,9].…”

CF : A first-principles study of structural patterns arising during synthetic growth

“…The substitution of C by, e.g., N, P or S [7] in FL compounds promotes defects such as combinations of pentagons [4,6,7], thus leading to bent graphene sheets and crosslinkages resulting from sp 3 -hybridization between the C atoms within the sp 2 -coordinated sheets. The deposition method of choice for these compounds is reactive magnetron sputtering.…”

“…We developed the Synthetic Growth Concept (SGC) [4,6,8,9] based on the Density Functional Theory for simulations of film formation during vapor phase deposition aiming to predict the feasibility of new FL compounds and to guide their deposition in order to tailor their properties. SGC treats structural evolution by sequential steps of atomic rearrangement where each step is assigned according to the previous relaxed states.…”

“…Carbon-based fullerene-like (FL) compounds represent a novel class of thin solid film materials offering remarkable mechanical properties such as resilience and hardness [1,2] as in carbon nitride (CN x ) [1,3,4] and phosphorus carbide (CP x ) [2,5,6]. The substitution of C by, e.g., N, P or S [7] in FL compounds promotes defects such as combinations of pentagons [4,6,7], thus leading to bent graphene sheets and crosslinkages resulting from sp 3 -hybridization between the C atoms within the sp 2 -coordinated sheets.…”