相关论文: Direct observation of the basic mechanisms of Pd i…
The spin-density functional theory (DFT) and DFT+$U$ with Hubbard $U$ term accounting for on-site Coulomb interactions were applied to investigate structure, stability, and electronic properties of different terminations of the…
Single layer (SL) phosphorus (phosphorene) has drawn considerable research attention recently as a two-dimensional (2D) material for application promises. It is a semiconductor showing superior transport and optical properties. Few-layer or…
It is experimentally observed that adsorbate atoms and vacancies on (111) surfaces of fcc metals cluster into islands which are approximately hexagonal, but which on closer inspection turn out to have equilibrium facets which alternate in…
The nucleation and growth of single-layer molybdenum disulfide single domain islands is investigated by in situ low-energy electron microscopy. We study the growth of micron-sized flakes and the correlated flattening process of the gold…
We study the plasmonic properties of arrays of atomic chains which comprise noble (Cu, Ag, and Au) and transition (Pd, Pt) metal atoms using time-dependent density-functional theory. We show that the response to the electromagnetic…
High-entropy alloys (HEAs) balance mixing entropy and intermetallic phase formation enthalpy, creating a vast compositional space for structural and functional materials (1-6). They exhibit exceptional strength-ductility trade-offs in…
Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are studied with the self-consistent surface Green-function…
Understanding the nature of the interface between a biomaterial implant and the biological fluid is an essential step towards creating improved implant materials. This study examined a diamond-like carbon coating biomaterial, the surface…
A low-temperature ultra-high vacuum scanning probe microscopy (SPM) system with molecular beam epitaxy capability and optical access was conceived, built, and tested in our lab. The design of the whole system is discussed here, with special…
We show that interstitial hydrogen nucleii on a metallic lattice are strongly coupled to their near neighbours by the unscreened electromagnetic field mediating transitions between low-lying states. We then show that in…
First principles total-energy pseudopotential calculations have been performed to investigate STM images of the (110) cross-sectional surface of Mn-doped GaAs. We have considered configurations with Mn in interstitial positions in the…
The growth of the $\sqrt{3} \times \sqrt{3}$ reconstructed silicene on Ag substrate has been frequently observed in experiments while its atomic structure and formation mechanism is poorly understood. Here by first-principles calculations…
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,…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
We report the studies of ultrafast electron nanocrystallography on size-selected Au nanoparticles (2-20 nm) supported on a molecular interface. Reversible surface melting, melting, and recrystallization were investigated with dynamical…
Diffusion of small two dimensional Cu islands (containing up to 10 atoms) on Cu(111) has been studied using the newly developed self-learning Kinetic Monte Carlo SLKMC method. It is based on a database of diffusion processes and their…
Traditionally, X-ray scattering techniques have been used to detect the breaking of the structural symmetry of the lattice, which accompanies a periodic displacement of the atoms associated with charge density wave (CDW) formation in the…
Periodic Anderson model (PAM), where local electron orbitals interplay with itinerant electronic carriers, plays an essential role in our understanding on heavy fermion materials. Motivated by recent proposal of simulating Kondo lattice…
We describe our optical and electron-microscopy observations of pearlite structures in eutectoid steels which seem to imply that the mechanisms of formation of pearlite colonies in these steels differ from those observed earlier for…
The adsorption profiles and electronic structures of Pt$_n$ (n = 1--4) clusters on stoichiometric, reduced and reconstructed rutile TiO$_2$(110) surfaces were systematically studied using on site d-d Coulomb interaction corrected hybrid…