Abstract 2D graphene the most investigated structures from nanocarbon family studied in the
last three decades. It is projected as an excellent material useful for quantum computing …

The structural transformation of various carbon nanomaterials, such as fullerene, carbon
nanotube (CNT), and graphene, has been extensively studied both experimentally and …

Defects in crystalline structure are commonly believed to degrade the ideal strength of
carbon nanotubes. However, the fracture mechanisms induced by such defects, as well as …

Using density functional theory calculations, we study the response of three representative
graphene allotropes (two pentaheptites and octagraphene) as well as graphene, to uniaxial …

With a goal to improve upon the mechanical properties of the MAX phase, materials of high
technological interest, we explore boron substitution in these compounds. Employing first …

Iron–nitrogen–carbon single atom catalyst (SAC) is regarded as one of the promising
electrocatalysts for NO3− reduction reaction (NO3RR) to NH3 due to its high activity and …

Hydrogen energy is one of promising non-polluting and renewable energy sources. In this
paper, we present a first principal study of hydrogen storage in pure C 60 fullerene cage and …

Density functional theory is applied to study the mechanism of the Stone-Wales defect
formation in unsubstituted and nitrogen-doped dodecahedral C 20 fullerenes. We obtained …

Transformation of amorphous carbon clusters into fullerenes under high temperature is
studied using molecular dynamics simulations at microsecond times. On the basis of the …

Topological Stone–Wales defect in carbon nanotubes plays a central role in plastic
deformation, chemical functionalization, and superstructure formation. Here, we …