相关论文: First-principles study of metal-biphenylene interf…
We study the dipole layer formed at metal-organic interfaces by means of first-principles calculations. Interface dipoles are monitored by calculating the work function change of Au, Ag, Al, Mg and Ca surfaces upon adsorption of a monolayer…
Motivated by the recent successful synthesis of biphenylene structure [Science 372, (2021), 852], we have explored the sensing properties of this material towards the catechol biomolecule by performing the first-principles density…
Metallenes are atomically thin, nonlayered two-dimensional materials. While they have appealing properties, their isotropic metallic bonding makes their stabilization difficult and presents considerable challenges to their synthesis and…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
Precise control over thin film morphology is critical for optimizing material properties across diverse technological applications, as the growth mode (whether 2D layer-by-layer or 3D island formation)determines key functional properties…
The quantum interaction between molecules and electrode s material at molecules-electrode interfaces is a major ingredient in the electronic transport properties of organic junctions. Driven by the coupling strength between the two…
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the surrounding oxygen atmosphere and temperature. This alloy has…
Molecules adsorbing on metal surfaces form a variety of different surface polymorphs. How strongly this polymorphism affects interface properties is a priori unknown. In this work we investigate how strongly the surface polymorphism…
Graphdiynes (GDYs) represent a class of 2D carbon materials based on sp-sp$^2$ hybridization with appealing properties and potential applications. Recent advances have demonstrated the experimental self-assembly of GDYs on metal substrates.…
Charge transfer from a metal substrate stabilizes honeycomb borophene, whose electron deficit would otherwise spoil the hexagonal order of a $\pi$-bonded 2D atomic network. However, the coupling between the substrate and the boron overlayer…
In this work, we present a systematic DFT investigation of the interaction between B-doped graphene and four selected metals: Mg and Zn, relevant for next-generation metal-ion batteries, and Cu and Pt, important for single-atom catalysis.…
We study how the Fermi energy of a graphene monolayer separated from a conducting substrate by a dielectric spacer depends on the properties of the substrate and on an applied voltage. An analytical model is developed that describes the…
Graphene-metal interface as one of the interesting graphene-based objects attracts much attention from both application and fundamental science points of view. This paper gives a timely review of the recent experimental works on the growth…
Using density functional theory (DFT) based first principles calculations, we show that the preferred interfacial plane orientation relationship is determined by the strength of bonding at the interface. The thermodynamic stability, and the…
The effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/C$_{\text{dia}}$) interfaces, respectively, were investigated within the framework…
Bilayer borophene, very recently synthesized on Ag and Cu, possesses extremely flat large surface and excellent conductivity. Besides, the van der Waals gap of bilayer borophene can be intercalated by metal atoms, thereby tailoring the…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
The biphenylene network (BPN) is a notable achievement in recent fabrication endeavors for conceiving new 2D materials. The stability of its boron nitride counterpart, BN-BPN, has been confirmed through numerical investigations. In this…
One popular approach to prepare graphene is to grow them on transition metal substrates via chemical vapor deposition. By using the density functional theory with dispersion correction, we systematically investigate for the first time the…
In the latest experimental advances, Ni-, Co- and Cu-HAB MOFs were synthesized in 2D forms, with high electrical conductivities and capacitances as well. Motivated by these experimental advances, we employed first-principles simulations to…