相关论文: Surface-State Localization at Adatoms
The ad-atom dynamic equation, a Langevin type equation is analyzed and solved using some non-linear analytical and numerical tools. We noticeably show that the effect of the surface acoustic wave is to induce an effective potential that…
Our ab initio calculations of CO adsorption on several low and high miller index surfaces of Cu show that the adsorption energy increases as the coordination of the adsorption site decreases from 11 to 6, in qualitative agreement with…
The local environment of metal-oxide supported single-atom catalysts plays a decisive role in the surface reactivity and related catalytic properties. The study of such systems is complicated by the presence of point defects on the surface,…
When a foreign atom is placed on a surface of a metal, the surrounding sea of electrons responds screening the additional charge leading to oscillations or ripples. On surfaces, those electrons are sometimes confined to two-dimensional…
Many recent calculations have been performed to study a Co atom adsorbed on graphene, with significantly varying results on the nature of the bonding. We use auxiliary-field quantum Monte Carlo (AFQMC) and a size-correction embedding scheme…
Transmission electron microscopy, scanning transmission electron tomography, and electron energy loss spectroscopy were used to characterize three-dimensional artificial Si nanostructures called "metalattices", focusing on Si metalattices…
Electronic and atomic structures of the clean, and As and Te covered Si(211) surface are studied using pseudopotential density functional method. The clean surface is found to have (2 X 1) and rebonded (1 X 1) reconstructions as stable…
We introduce a novel concept of surface bound states in the continuum, i.e. surface modes embedded into the linear spectral band of a discrete lattice. We suggest an efficient method for creating such surface modes and the local bounded…
We report scanning tunneling microscopy observations of Ge deposited on the Si(111)-7x7 surface for a sequence of sub-monolayer coverages. We demonstrate that Ge atoms replace so-called Si adatoms. Initially, the replacements are random,…
The properties of InAs (110) surfaces have been investigated by means of low-temperature scanning tunneling microscopy and spectroscopy. A technique for ex-situ sulphur passivation has been developed to form an accumulation layer on such a…
We have investigated the impact of microsolvation on the shape resonance states of nucleobases, taking cytosine as a case study. To characterize the resonance position and decay width of the metastable states, we employed the newly…
Functional properties of nanomaterials strongly depend on their surface atomic structure, but they often become largely different from their bulk structure, exhibiting surface reconstructions and relaxations. However, most of the surface…
We show that two distinct $3 \times 3$ ground states, one nonmagnetic, metallic, and distorted, the other magnetic, semimetallic (or insulating) and undistorted, compete in $\alpha$-phase adsorbates on semiconductor (111) surfaces. In…
The electronic and optical properties of the cleavage InAs(110) surface are studied using a semi-empirical tight-binding method which employs an extended atomic-like basis set. We describe and discuss the electronic character of the surface…
We study the adsorption geometry of 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA) on Ag(111) and Cu(111) using X-ray standing waves. The element-specific analysis shows that the carbon core of the molecule adsorbs in a planar…
Understanding how the local environment of a single-atom catalyst affects stability and reactivity remains a significant challenge. We present an in-depth study of Cu1, Ag1, Au1, Ni1, Pd1, Pt1, Rh1, and Ir1 species on Fe3O4(001); a model…
The decoherence of trapped-ion quantum gates due to heating of their motional modes is a fundamental science and engineering problem. This heating is attributed to electric-field noise arising from the trap-electrode surfaces. In this work,…
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…
Electron transport through a strongly correlated quantum dot (QD) embedded in an Aharonov-Bohm (AB) ring is investigated with the aid of the finite-U slave-boson mean-field (SBMF) approach extended to nonequilibrium regime. A nonequilibrium…
To understand the recently observed mysterious non-adiabatic energy transfer for hyperthermal H atom scattering from a semiconductor surface, Ge(111)c(2*8), we present a mixed quantum-classical non-adiabatic molecular dynamics model based…