The influence of the structural detail and defects on the thermal and electronic transport properties of graphene nanoribbons (GNRs) is explored by molecular dynamics and non-equilibrium Green's function methods. A variety of randomly oriented and distributed defects, single and double vacancies, Stone-Wales defects, as well as two types of edge form (armchair and zigzag) and different edge rou...

Carbon nanotubes are quasi-one-dimensional systems that possess superior transport, mechanical, optical, and chemical properties. In this work, we generalize the notion of disorder hyperuniformity, a recently discovered exotic state matter with hidden long-range order, to materials. As proof concept, then apply generalized framework quantify density fluctuations in amorphous carbon containing r...

Hydrogen has the potential to be an alternative source of energy. However, most research on hydrogen storage carried out in past is based low temperature (<80 K) whereas near room desired. Here, we report room-temperature capacity defective single-walled carbon nanotubes (SWCNT) investigated using molecular dynamics simulations and density functional theory. Four different types SWCNTs are cons...

Using first-principles calculations, we investigate the chemisorption of H, N, and P atoms on a graphene substrate with or without Stone–Thrower–Wales (STW) defects. Energetically, all three atoms are preferred to adsorb onto the defect sites by an energy difference of 0.683–2.143 eV. In both the intrinsic and defected graphene, H atom adsorbs on top of a C atom, while N and P atoms adsorb at t...

The atomic processes associated with energy storage and release in irradiated graphite have long been subject to untested speculation. We examine structures and recombination routes for interstitial-vacancy (I-V) pairs in graphite. Interaction results in the formation of a new metastable defect (an intimate I-V pair) or a Stone-Wales defect. The intimate I-V pair, although 2.9 eV more stable th...

Despite being the basic building block of most carbon materials used in high and ultra-high temperature applications, mechanical properties graphene at such temperatures remain totally unknown. Here we compute these using tensile molecular dynamics simulations ranging from room to 5000 K (i. e. about melting temperature) for pristine nanocrystalline graphene. Mechanical are made possible via us...

With a monolayer honeycomb-lattice of sp-hybridized carbon atoms, graphene has demonstrated exceptional electrical, mechanical and thermal properties. One of its promising applications is to create graphene-polymer nanocomposites with tailored mechanical and physical properties. In general, the mechanical properties of graphene nanofiller as well as graphene-polymer interface govern the overall...