This paper explores the mechanical properties and fracture analysis of C2N-h2D single-layer sheets using classical molecular dynamics (MD) simulations. Simulations are carried out based on the Tersoff potential energy function within Nose-Hoover thermostat algorithm at the constant room temperature in a canonical ensemble. The influences of boron (B) doping on the mechanical properties, ...

Motivated by the fabrication of layered two-dimensional material C2N-h2D [Nat. Commun. 6, 6486 (2015)], we cut the single-layer C2N-h2D into a zigzag nanoribbon and perform a theoretical study. The results indicate that the band structure changes from semiconducting to metallic and a negative differential resistance effect occurs in the I-V curve. Interestingly, the current can be reduced to ze...

Recent graphene research has triggered enormous interest in new two-dimensional ordered crystals constructed by the inclusion of elements other than carbon for bandgap opening. The design of new multifunctional two-dimensional materials with proper bandgap has become an important challenge. Here we report a layered two-dimensional network structure that possesses evenly distributed holes and ni...

The catalytic conversion of greenhouse gases, such as N2O, is a promising way to mitigate global warming. In this work, density functional theory (DFT) studies were performed study N2O reduction by CO over single-atom catalysts (SACs) and compare the performance noble (Au/C2N) non-noble (Cu/C2N) SACs. computational results indicated that on both occurs via two mechanisms: (I) adsorption mechani...

The Cm+2H2 family can be classified into two categories - C2n+1H2 and C2n+2H2. Cm+2H2 are important intermediates in the syntheses of large carbonaceous molecules. An understanding of the formation mechanisms of both odd and even carbon-numbered Cm+2H2 is beneficial to atmospheric, astronomical, and combustion chemistry. HC2n+2H (polyynes) are believed to be producible from C2nH + C2H2 and C2H ...

Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C2N) [Mahmood et al., Nat. Commun., 2015, 6, 6486], the electronic, magnetic, and mechanical properties of nitrogenated (C2N), phosphorated (C2P) and arsenicated (C2As) monolayer holey graphene structures are investigated using first-principles calculations. Our total energy calculatio...

Context. The structure in density and temperature of protoplanetary disks surrounding low-mass stars is not well known yet. The protoplanetary disks’ midplane are expected to be very cold and thus depleted in molecules in gas phase, especially CO. Recent observations of molecules at very low apparent temperatures (∼6 K) challenge this current picture of the protoplanetary disk structures. Aims....

The pebbling number f(G) of a graphG is the least p such that, no matter how p pebbles are placed on the vertices of G, we can move a pebble to any vertex by a sequence of moves, each move taking two pebbles off one vertex and placing one on an adjacent vertex. It is conjectured that for all graphs G and H , we have f(G × H) ≤ f(G)f(H). If the graph G satisfies the odd 2-pebbling property, we w...

Deuterium enhancement of monodeuterated species has been recognized for more than 30 years as a result of the chemical fractionation that results from the difference in zero point energies of deuterated and hydrogenated molecules. The key reaction is the deuteron exchange in the reaction between HD, the reservoir of deuterium in dark interstellar clouds, and the H3 + molecular ion, leading to t...