相关论文: A Computational Study On the Mechanical Properties…
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…
Graphene, a two-dimensional monolayer of sp2-bonded carbon atoms in a honeycomb lattice, possesses exceptional electronic, mechanical, and quantum properties, making it highly attractive for energy storage, spintronics, and…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
Fe3GaTe2 (FGaT), a two-dimensional (2D) layered ferromagnetic metal, exhibits a high Curie temperature (TC) ~ 360 K along with strong perpendicular magnetic anisotropy (PMA), making it a promising material candidate for next-generation…
Graphyne (GY) and graphdiyne (GDY) are two-dimensional one-atom-thick carbon allotropes highly considered to substitute graphene in electronic applications because of the prediction of non null band-gap. There are seven types of GY…
Recently (C.-T. Toh et al., Nature 577, 199 (2020)), the first synthesis of free-standing monolayer amorphous carbon (MAC) was achieved. MAC is a pure carbon structure composed of five, six, seven and eight atom rings randomly distributed.…
Carbon dots (CDs) are renowned for their bright and tunable photoluminescence (PL), stability, and biocompatibility, yet it remains challenging to link their heterogeneous structures to their spectroscopic properties. This study utilizes…
Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…
We present the results of molecular dynamics (MD) studies of hexane physisorbed onto graphite for eight coverages in the range $0.875 \le \rho \le 1.05$ (in units of monolayers). At low temperatures the adsorbate molecules form a uniaxially…
Penta-Graphene (PG) was theoretically proposed as a new carbon allotrope with a 2D structure. PG has revealed interesting gas sensing properties. Here, the structural and electronic properties of defective PG lattices interacting with an…
Graphite may be viewed as a low-surface-energy carbon allotrope with little layer-layer interaction. Other low-surface-energy allotropes but with much stronger layer-layer interaction may also exist. Here, we report a first-principles…
Recently, laser-assisted chemical vapor deposition was used to synthesize a free-standing, continuous, and stable monolayer amorphous carbon (MAC). MAC is a pure carbon structure composed of randomly distributed five, six, seven, and eight…
We calculate transversal flexoelectric coefficients along the principal directions for fifty select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups…
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…
The magnetic tetrapyrrole molecules (such as porphyrins and phthalocyanines) with an active transition metal atom in their centre are currently intensively studied as prosperous potential elements of devices for high-density information…
Two dimensional (2D) materials with a finite band gap and high carrier mobility are sought after materials from both fundamental and technological perspectives. In this paper, we present the results based on the particle swarm optimization…
Achieving large-area uniform two-dimensional (2D) metal-organic frameworks (MOFs) and controlling their electronic properties on inert surfaces is a big step towards future applications in electronic devices. Here we successfully fabricated…
The graphene-like two-dimensional (2D) silicon carbide or siligraphene has attracted remarkable attentions, owing to its fascinating physical properties. Nevertheless, the first high-quality siligraphene, i.e., monolayer Si9C15 was…
Closely packed quasi-hexagonal and quasi-tetragonal crystalline phase of C$_{60}$ molecules (named qHPC$_{60}$) was recently synthesized. Here, we used DFT simulations to investigate the electronic, optical, and mechanical properties of…
The potential of tetra-penta-deca-hexagonal graphene (TPDH-gr), a recently proposed 2D carbon allotrope as an anodic material in lithium ion batteries (LIB), was investigated through density functional theory (DFT) calculations. The results…