Related papers: Gas adsorption effects on electronic and magnetic …
The interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this article, the interaction mechanism has been studied using a simplified model of…
Twisted bilayer graphene (tBLG) including interlayer interaction and rotational disorder shows anomalous electron transport as a function of twist-angles (tAs). In this work, we address the electronic properties and electron transport of…
A study on the NO2 gas sorption ability of amorphous Ge33Se67 coated quartz crystal microbalance (QCM) is presented. The thin films have been characterized before and after sorption/desorption processes of NO2 by energy-dispersive X-ray…
The mechanism of adsorption of the 1,4,5,8-naphthalene-tetracarboxylic-dianhydride (NTCDA) molecule on the Ag(110) surface is elucidated on the basis of extensive density functional theory calculations. This molecule, together with its…
Antimonene, a new group-VA 2D semiconducting material beyond phosphorene, was recently synthesized through various approaches and was shown to exhibit a good structural integrity in ambient conditions and various interesting properties. In…
Molecules dominate the cooling function of neutral metal-poor gas at high density. Observation of molecules at high redshift is thus an important tool toward understanding the physical conditions prevailing in collapsing gas. Up to now,…
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…
We use DFT to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes. The five molecules considered (NO2, NH2, H, COOH, OH) lead to similar scattering of the electrons. The adsorption of a single molecule…
We fabricated and measured antidot lattices in single layer graphene with lattice periods down to 90 nm. In large-period lattices, a well-defined quantum Hall effect is observed. Going to smaller antidot spacings the quantum Hall effect…
The electronic and magnetic properties of single 3d transition-metal(TM) atom (V, Cr, Mn, Fe, Co, and Ni) adsorbed graphdiyne (GDY) and graphyne (GY) are systematically studied using first-principles calculations within the density…
A principle of enhancement CO adsorption was developed theoretically by using density functional theory through doping Al into graphene. The results show that the Al doped graphene has strong chemisorption of CO molecule by forming Al-CO…
Third-order nonlinear absorption and refraction coefficients of a few-layer boron carbon nitride (BCN) and reduced graphene oxide (RGO) suspensions have been measured at 3.2 eV in the femtosecond regime. Optical limiting behavior is…
The band structures and optical properties of AAB-stacked trilayer graphenes (AAB-TLG) are calculated by the tight-binding model and gradient approximation. Three pairs of the energy bands exhibit very different energy dispersions at low…
First-principles calculations within density functional theory (DFT) have been carried out to investigate the adsorption of various gas molecules including CO, CO2, NH3, NO and NO2 on MoS2 monolayer in order to fully exploit the gas sensing…
The geometrical and electronic properties of the monolayer (ML) of tetracene (Tc) molecules on Ag(111) are systematically investigated by means of DFT calculations with the use of localized basis set. The bridge and hollow adsorption…
Optical conductivity measurements may provide access to distinct signatures of Floquet electronic phases, which are described theoretically by their quasienergy band structures. We characterize experimental observables of the Floquet…
Regular nanoscale perforations in graphene (graphene antidot lattices, GAL) are known to lead to a gap in the energy spectrum, thereby paving a possible way towards many applications. This theoretical prediction relies on a perfect…
We investigate the atomic and electronic structures of cyclooctatetraene (COT) molecules on graphene and analyze their dependence on external gate voltage using first-principles calculations. The external gate voltage is simulated by adding…
Near Edge X-ray Absorption, Valence and Core-level Photoemission and Density Functional Theory calculations are used to study molecular levels of tetracyano-2,3,5,6-tetrafluoroquinodimethane (F$_4$TCNQ) deposited on Ag(111) and…
The enhanced photocatalytic performance of doped graphene(GR)/semiconductor nanocomposites have recently been widely observed, but an understanding of the underlying mechanisms behind it is still out of reach. As a model system to study the…