Related papers: A Computational Study for Screening High-Selectivi…
In the past decade, nanopores have been developed extensively for various potential applications, and their performance greatly depends on the surface properties of the nanopores. Atomic layer deposition (ALD) is a new technology for…
The 7\times7 reconstruction of the Si(111) surface represents arguably the most fascinating surface reconstruction so far observed in nature. Yet, the atomistic mechanism underpinning its formation remains unclear after it was discovered…
This work demonstrates a large area process for atomically thin 2D semiconductors to unlock the technological upscale required for their commercial uptake. The new atomic layer deposition (ALD) and conversion technique yields large area…
The adsorption of 1,4-benzenediamine (BDA) on the Au(111) surface and azobenzene on the Ag(111) surface is investigated using density functional theory (DFT) with a non-local density functional (vdW-DF) and a semi-local…
Photochemical reactions on semiconductors are anisotropic, since they occur with different rates on surfaces of different orientation. Understanding the origin of this anisotropy is crucial to engineering more efficient photocatalysts. In…
Ab initio molecular dynamics (AIMD) simulations employing density functional theory (DFT) and plane waves are routinely carried out using density functionals at the level of Generalized Gradient Approximation (GGA). AIMD simulations…
Single-Atom Alloys (SAAs) are a special class of alloy surface catalysts that offer well defined, isolated active sites in a more inert metal host. The dopant sites are generally assumed to have little or no influence on the properties of…
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…
Atomic Layer Deposition (ALD) is a promising technique for growing ultrathin, pristine dielectrics on metal substrates, which is essential to many electronic devices. Tunnel junctions are an excellent example which require a leak-free,…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…
We derived closed-form analytical expressions for the surface response functions (SRFs) for heterostructure. We investigate structures consisting of up to three layered, coated heterostructure of two-dimensional (2D) materials with a…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…
Intrinsic hydrogenated amorphous silicon films can provide outstanding surface passivation of crystalline silicon wafer surfaces. This quality of Intrinsic hydrogenated amorphous silicon makes it valuable in heterojunction with intrinsic…
Interactions between negatively charged aluminosilicate species and positively charged metal cations are critical to many important engineering processes and applications, including sustainable cements and aluminosilicate glasses. In an…
Droplet impact on solid liquid-infused surfaces (LIS) has been widely explored due to its significant scientific implications and industrial relevance. In most studies, the predominant impact behavior observed is complete droplet rebound.…
We have combined scanning tunneling microscopy with inelastic electron tunneling spectroscopy (IETS) and density functional theory (DFT) to study a tetracyanoethylene monolayer on Ag(100). Images show that the molecules arrange in locally…
This study investigates the use of Atomic Layer deposition (ALD) to mitigate multipacting phenomena inside superconducting radio frequency (SRF) cavities used in particle accelerators. The unique ALD capability to control the film thickness…
The first principles density functional theory (DFT) calculations have been used to investigate the atomic and electronic properties of thiadiazole adsorption on the Si(001) surface. A (2x2) reconstructed clean substrate surface has been…
The simultaneous combination of scanning probe methods (tunnelling and force microscopies, STM and AFM) is a unique way to get an information about crystallographic and electronic structure of the studied surface. Here we apply these…