相关论文: Direct observation of the basic mechanisms of Pd i…
Boron-doped diamond (BDD) has attracted much attentions in semi-/super-conductor physics and electrochemistry, where the surface structures play crucial roles. Herein, we systematically re-examined the probable surface reconstructions of…
We investigated the adsorption of iodine on silver (111) in ultra-high vacuum. Using low-temperature scanning tunneling microscopy (LT-STM) measurements we catalog the complex surface structures on the local scale. We identified three…
The stability of interfaces and the mechanisms of thin film growth on semiconductors are issues of central importance in electronic devices. These issues can only be understood through detailed study of the relevant microscopic processes.…
We report on the investigation of the atomic and electronic structures of a clean Si(331)-(12$\times$1) surface using a first-principles approach with both plane wave and strictly localized basis sets. Starting from the surface structure…
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…
Our ab initio calculations of CO adsorption energies on low miller index (111), (100), stepped (211), and kinked (532) gold surfaces show a strong dependence on local coordination with a reduction in Au atom coordination leading to higher…
We study the dynamics of island nucleation in the presence of adsorbates using kinetic Monte Carlo simulations of a two-species growth model. Adatoms (A-atoms) and impurities (B-atoms) are codeposited, diffuse and aggregate subject to…
Macroscopic properties of materials stem from fundamental atomic-scale details, yet for insulators, resolving surface structures remains a challenge. The basal (0001) plane of ${\alpha}$-Al$_{2}$O$_{3}$ was imaged with noncontact atomic…
By simulating the dissociation of O2 molecules on the Be(0001) surface using the first-principles molecular dynamics approach, we propose a new atomistic model for the surface oxidation of sp metals. In our model, only the dissociation of…
In this paper we demonstrated the thermal Atomic Layer Deposition (ALD) growth at 250 {\deg}C of highly homogeneous and ultra-thin ($\approx$ 3.6 nm) $Al_2O_3$ films with excellent insulating properties directly onto a monolayer (1L)…
Density functional molecular dynamics simulations have been carried out to understand the finite temperature behavior of Au$_{19}$ and Au$_{20}$ clusters. Au$_{20}$ has been reported to be a unique molecule having tetrahedral geometry, a…
We have carried out density functional theory based calculations of the size dependent formation energy and geometry of Pt islands on Ru(0001), to model Pt-Ru nanocatalysts which have been recently proposed as fuel cell anode. The Pt…
We study theoretically a square lattice of the organometallic Kondo adsorbate iron(II) phtalocyanine (FePc) deposited on top of Au(111), motivated by recent scanning tunneling microscopy experiments. We describe the system by means of an…
Pd nanoalloys show great potential as hysteresis-free, reliable hydrogen sensors. Here, a multi-scale modeling approach is employed to determine optimal conditions for optical hydrogen sensing using the Pd-Au-H system. Changes in hydrogen…
Atomic scale nanowires attract enormous interest in a wide range of fields. On the one hand, due to their quasi-one-dimensional nature, they can act as a experimental testbed for exotic physics: Peierls instability, charge density waves,…
We investigate an anthracene derivative, 3(5)-(9-anthryl) pyrazole (ANP), self-assembled on the Au (111) surface by means of scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. A chessboard-like network…
The interaction of water with surfaces is crucially important in a wide range of natural and technological settings. In particular, at low temperatures, unveiling the atomistic structure of adsorbed water clusters would provide valuable…
The 1$_{11}$-1$_{01}$ lines of ortho and para--NH$_2$D (o/p-NH$_2$D), respectively at 86 and 110 GHz, are commonly observed to provide constraints on the deuterium fractionation in the interstellar medium. In cold regions, the hyperfine…
Non-planar aromatic molecules are interesting systems for organic electronics and optoelectronics applications due to their high stability and electronic properties. By using scanning tunneling microscopy and spectroscopy, we investigated…
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…