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An extensive first-principles study of fully exo-hydrogenated zigzag (n,0) and armchair (n,n) single wall carbon nanotubes (C$_n$H$_n$), polyhedral molecules including cubane, dodecahedrane, and C$_{60}$H$_{60}$ points to crucial…
Graphene nanoribbons are one-dimensional stripes of graphene with width- and edge-structure-dependent electronic properties. They can be synthesized bottom-up in solution to obtain precise ribbon geometries. Here we investigate the optical…
Graphene-based nanostructures exhibit a vast range of exciting electronic properties that are absent in extended graphene. For example, quantum confinement in carbon nanotubes and armchair graphene nanoribbons (AGNRs) leads to the opening…
The alkali-adsorbed graphene nanoribbons exhibit the feature-rich electronic and magnetic properties. From the first-principles calculations, there are only few adatom-dominated conduction bands, and the other conduction and valence bands…
We show that the electronic and atomic structure of carbon nanotubes undergo dramatic changes with hydrogen chemisorption from first principle calculations. Upon uniform exohydrogenation at half coverage, the cross sections of zigzag…
The recent discovery of methods to isolate graphene, a one-atom-thick layer of crystalline carbon, has raised the possibility of a new class of nano-electronics devices based on the extraordinary electrical transport and unusual physical…
Carbon nanostructures, such as nanotubes and graphene nanoribbons, exhibit unique electronic and optical properties that make them very promising candidates for terahertz components. However, carbon nanotube and nanoribbon monolithic…
Fast-growing electronics industry and future energy storage needs have encouraged the design of rechargeable batteries with higher storage capacities, and longer life times. In this regard, two-dimensional (2D) materials, specifically boron…
Potassium-decorated graphenyldiene (K@GPD) is investigated as a promising two-dimensional material for reversible hydrogen storage using first-principles density functional theory calculations. Potassium atoms bind strongly to the GPD…
A promising material for hydrogen storage at room temperature-Al doped graphene was proposed theoretically by using density functional theory calculation. Hydrogen storage capacity of 5.13 wt% was predicted at T = 300 K and P = 0.1 Gpa with…
Using first-principles calculations, we show that the formation of carbohydrate directly from carbon and water is energetically favored when graphene membrane is subjected to aqueous environment with difference in chemical potential across…
We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide graphene ribbons with (partially)…
Large area graphene sheets grown by chemical vapor deposition can potentially be employed as a transparent electrode in photovoltaics if their sheet resistance can be significantly lowered, without any loss in transparency. Here, we report…
The capacity of Ti-capped sp carbon atomic chains for use as hydrogen storage media is studied using first-principles density functional theory. The Ti atom is strongly attached at one end of the carbon chains via d-p hybridization, forming…
Using first principles pseudopotential density functional theory calculations, we find that terminating zigzag graphene nanoribbons (ZGNR) with monovalent alkali atoms at a reduced concentration has a dramatic impact on their properties. In…
Theoretical study of graphite (graphene) edge is done. The most stable edge orientation is calculated to be a zigzag [110] edge. Possible applications of the result to the formation of different graphitic structures are discussed.
Hydrogenated nanographite can display spontaneous magnetism. Recently we proposed that hydrogenation of nanographite is able to induce finite magnetization. We have performed theoretical investigation of a graphene ribbon in which each…
Along with the inherent remarkable properties of graphene, adatom-intercalated graphene-related systems are expected to exhibit tunable electronic properties. The metal-based atoms could provide multi-orbital hybridizations with the…
With the help of the recently developed SIESTA-PEXSI method [J. Phys.: Condens. Matter \textbf{26}, 305503 (2014)], we perform Kohn-Sham density functional theory (DFT) calculations to study the stability and electronic structure of…
Graphene nanoribbons' electronic transport properties strongly depend on the type of edge, armchair, zigzag or other, and on edge functionalization that can be used for band-gap engineering. For only partly hydrogenated edges interesting…