相关论文: The third conformer of graphane: A first principle…
Hydrogenated graphene edges are assumed to be either armchair, zigzag or a combination of the two. We show that the zigzag is not the most stable fully hydrogenated structure along the <2-1-10> direction. Instead hydrogenated Klein and…
In this study, we investigate the electronic and magnetic properties of graphane nanoribbons. We find that zigzag and armchair graphane nanoribbons with H-passivated edges are nonmagnetic semiconductors. While bare armchair ribbons are also…
Graphane is a two-dimensional system consisting of a single planar layer of fully saturated (sp$^3$ hybridization) carbon atoms with H atoms attached to them in an alternating pattern (up and down with relation to the plane defined by the…
Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…
The study of higher-order and real topological states as well as the material realization have become a research forefront of topological condensed matter physics in recent years. Twisted bilayer graphene (tbG) is proved to have…
Silicon represents a common intrinsic impurity in graphene, commonly bonding to either three or four carbon neighbors respectively in a single or double carbon vacancy. We investigate the effect of the latter defect (Si-C$_4$) on the…
Recent transport experiments have demonstrated that the rhombohedral stacking trilayer graphene is an insulator with an intrinsic gap of 6meV and the Bernal stacking trilayer one is a metal. We propose a Hubbard model with a moderate $U$…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
Atomically thin graphite, known as graphene, has been a marvel in material science because of its exceptional properties, novel physics and promising applications. Atomically thin diamond, called diamane, has also attracted considerable…
Suspended graphene sheets exhibit correlated random deformations that can be studied under the framework of rough surfaces with a Hurst (roughness) exponent $0.72 \pm 0.01$. Here, we show that, independent of the temperature, the iso-height…
A rectangular graphyne sheet is composed of units similar to phenyl rings that are linked by acetylenic chains, as in hexagonal $\gamma$-graphyne. This system is organized over a rectangular lattice similar to that of the recently…
Edge atomic configuration often plays an important role in dictating the properties of finite-sized two-dimensional (2D) materials. By performing ab initio calculations, we identify a highly stable zigzag edge of phosphorene, which is the…
Electronic and structural properties of a 3D carbon allotrope made of Hopf-linked graphenes, which we call a Hopfene - a type of topological crystal, are examined by semi-empirical molecular-orbital and density-functional-theoretical…
Based on first-principles calculations, the ground state configuration (Cmma-CH) of hydrogenated Biphenylene sheet (Science, 372, 852, 2021) is carefully identified from hundreds of possible candidates generated by RG2 code (Phys. Rev. B.,…
Direct, tunable coupling between individually assembled graphene layers is a next step towards designer two-dimensional (2D) crystal systems, with relevance for fundamental studies and technological applications. Here we describe the…
We report here the structural and electronic properties of graphene and silicene (silicon analogue of graphene) investigated using first-principles calculations of their ground state energies employing full-potential (linearized) augmented…
Charge carriers in a graphene sheet, a single layer of graphite, exhibit much distinctive characteristics to those in other two-dimensional electronic systems because of their chiral nature. In this report, we focus on the observation of…
Two experimental studies reported the spontaneous formation of amorphous and crystalline structures of C60 intercalated between graphene and a substrate. They observed interesting phenomena ranging from reaction between C60 molecules under…
Using atomistic simulations we determine the roughness and the thermal properties of a suspended graphane sheet. As compared to graphene we found that hydrogenated graphene has: 1) a larger thermal contraction, 2) the roughness exponent at…
Graphene, the first true two-dimensional material still reveals the most remarkable transport properties among the growing class of two-dimensional materials. Although many studies have investigated fundamental scattering processes, the…