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Using systematic evolutionary structure searching we propose a new carbon allotrope, phagraphene, standing for penta-hexa-hepta-graphene, because the structure is composed of 5-6-7 carbon rings. This two-dimensional (2D) carbon structure is…
A body-centered tetragonal carbon (bct-Carbon) allotrope has been predicted to be a transparent carbon polymorph obtained under pressure. The structural transition pathways from graphite to diamond, M-Carbon, and bct-Carbon are simulated…
Understanding the high-pressure behavior of C-H system is of great importance due to its key role in organic, bio-, petroleum and planetary chemistry. We have performed a systematic investigation of the pressure-composition phase diagram of…
Carbon is one of the most intriguing elements in the Periodic Table. It forms many allotropes, some being known from ancient times (diamond and graphite) and some discovered ten to twenty years ago (fullerenes, nanotubes). Quite…
Carbon is the most important chemical element and the theoretical study of its new allotropes can be of great interest. In this study, regular dodecahedron (dodecahedrane) oligomers (n = 1, 3, 5, 7, 9, 11, 13) by extending the dodecahedrane…
We study the stability of various kinds of graphene samples under soft X-ray irradiation. Our results show that in single layer exfoliated graphene (a closer analogue to two dimensional material), the in-plane carbon-carbon bonds are…
We study the dependence of mechanical conformations of graphene sheets located on flat substrates on the density of unilateral (one-side) attachment of hydrogen, fluorine or chlorine atoms to them. It is shown that chemically modified…
Using first-principles method, we investigate the energetic stability, dynamic stability and electronic properties of two three-dimensional (3D) all-sp2 carbon allotropes, sp2-diamond and cubic-graphite. The cubic-graphite was predicted by…
Graphene - a monolayer of carbon atoms densely packed into a hexagonal lattice - has one of the strongest possible atomic bonds and can be viewed as a robust atomic-scale scaffold, to which other chemical species can be attached without…
Atomically thin crystals have recently been the focus of attention in particular after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class the chemically derived graphenes have…
As the fourth most abundant element in the universe, carbon plays an important role in the physical and chemical evolution of the interstellar medium. Due to its unique property to form three different types of chemical bonds through sp^1,…
Diamondynes are a recently synthesized three-dimensional carbon allotrope, with interlocked and movable sublattices that introduce deformation modes not present in standard architected materials. Here, we report the first multiscale…
A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms…
Note this is a rather coarse version of our manuscript since uploading tex files are necessary (we are not willing to upload all tex files). The existence of BiXenes, a new family of 2D monolayers is here predicted. Theoretically, BiXenes…
The bare and hydrogen-covered diamond (100) surfaces were investigated through pseudopotential density-functional calculations within the local-density approximation. Different coverages, ranging from one to two, were considered. These…
The cyanides $M$CN, $M$=Cu, Ag, Au, have experimentally a structure with hexagonally packed, infinite -$M$-CN-$M$-CN- chains. Following our earlier study for AuCN, we now predict that all three $M$CN could have an alternative…
The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient hydrogen storage enables sustainable energy solutions in…
The immense interest in carbon nanomaterials continues to stimulate intense research activities aimed to realize carbon nanowires, since linear chains of carbon atoms are expected to display novel and technologically relevant optical,…
Although many graphene derivatives have sizable band gaps, their electrical or mechanical properties are significantly degraded due to the low degree of {\pi}-conjugation. Besides the {\pi}-{\pi} conjugation, there exists hyperconjugation…
We have investigated the structural, mechanical and electronic properties of D-carbon by ab initio calculations, a new phase of crystalline sp3 carbon (pace group D2h5, Pmma-orthorhombic). Total-energy calculations demonstrate that D-carbon…