相关论文: O2 Adsorption on Defective Penta-Graphene Lattices

The structure and dynamics of atomic oxygen adsorbed on Ag(410) and Ag(210) surfaces have been investigated using density functional theory. Our results show that the adsorption configuration in which O adatoms decorate the upper side of…

A series of carbon allotropes with novel optoelectronic and rich topological properties is predicted by systematic first-principles calculations. These fascinating carbon allotropes can be derived by inserting acetylenic linkages…

Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using density functional theory calculations, that replacing graphene…

Advancement of optoelectronic and high-power devices is tied to the development of wide band gap materials with excellent transport properties. However, bipolar doping (n-type and p-type doping) and realizing high carrier density while…

g-C$_3$N$_4$ is a promising material for hydrogen production from water via photo-catalysis, if we can tune its band gap to desirable levels. Using a combined experimental and ab initio approach, we uncover an almost perfectly linear…

We investigate the band structure and the optical absorption spectrum of twisted bilayer graphenes with changing interlayer bias and Fermi energy simultaneously. We show that the interlayer bias lifts the degeneracy of the superlattice…

Negative compressibility generated by many-body effects in 2D electronic systems can enhance gate capacitance. We observe capacitance enhancement in a newly emerged 2D layered material, atomically thin black phosphorus (BP). The…

The adsorption behaviour of hazardous gas molecules, namely nitrogen dioxide (NO$_2$) and ammonia (NH$_3$), on phosphorene nanosheet (PNS) was explored by means of ab initio technique. To improve the structural solidity of pristine PNS, we…

Band gap tuning and dielectric properties of small organic ligands adsorbed on tin monolayers (stanene) have been investigated using first-principles calculations. Charge density analysis using density-functional theory shows that the…

We theoretically study absorption by an undoped graphene layer decorated with arrays of small particles. We discuss periodic and random arrays within a common formalism, which predicts a maximum absorption of $50\%$ for suspended graphene…

Electronic, optical and transport properties of the graphene/ZnO heterostructure have been explored using first-principles density functional theory. The results show that Zn12O12 can open a band gap of 14.5 meV in graphene, increase its…

Using density functional theory implemented within the generalized gradient approximation, a new non-magnetic insulating ground state of solid oxygen is proposed and found to be energetically favored at pressures corresponding to the…

We present a systematic analysis of molecular oxygen (O$_2$) adsorption trends on bimetallic PtNi clusters and their monometallic counterparts supported on MgO(100), by means of periodic DFT calculations for sizes between 25 up to 58 atoms.…

The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. This study…

Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…

Optical reflectivity and transmission measurements over photon energies between 0.2 and 1.2 eV were performed on single-crystal graphene samples on a transparent SiO2 substrate. For photon energies above 0.5 eV, graphene yielded a…

Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivity of such defects is essential for successful implementation…

We have measured surface morphology and gas adsorption characteristics of uncompressed pyrolytic graphite sheet (uPGS) which is a candidate substrate for AC and DC superflow experiments on monolayers of 4He below T = 1 K. The PGS is a…

Recently, a new kind of two dimensional (2D) artificial electron lattice, i.e. molecule graphene, has drawn a lots of interest, where the metal surface electrons are transformed into a honeycomb lattice via absorbing a molecule lattice on…

We introduce an effective tight-binding model to discuss penta-graphene and present an analytical solution. This model only involves the $\pi$-orbitals of the sp$^2$-hybridized carbon atoms and reproduces the two highest valence bands. By…