相关论文: Evidence for a New Family of 2-D Honeycomb Surface…
We present here a comprehensive search for the structure of the Si(553)-Au reconstruction. More than two hundred different trial structures have been studied using first-principles density-functional calculations with the SIESTA code. An…
The two-dimensional (2D) semiconductor indium selenide (InSe) has attracted significant interest due its unique electronic band structure, high electron mobility and wide tunability of its band gap energy achieved by varying the layer…
We have used Low Energy Electron Diffraction (LEED) I-V analysis and ab initio calculations to quantitatively determine the honeycomb chain model structure for the Si(111)-3x2-Sm surface. This structure and a similar 3x1 recontruction have…
We report on a novel reconstruction of the alpha-boron (111) surface, discovered using an ab initio evolution structure search, and reveal that it has an unexpected neat structure and much lower surface energy than the recently proposed…
We investigated the growth of titanium oxide two-dimensional (2D) nanostructures on Au(111), produced by Ti evaporation and post-deposition oxidation. Scanning tunneling microscopy and spectroscopy (STM and STS) and low-energy electron…
A new structural model for the Si(331)-(12x1) reconstruction is proposed. Based on scanning tunneling microscopy images of unprecedented resolution, low-energy electron diffraction data, and first-principles total-energy calculations, we…
Although (103) is a stable nominal orientation for both silicon and germanium, experimental observations revealed that in the case of silicon this surface remains disordered on an atomic scale even after careful annealing. We report here a…
The atomic structure of self-assembled quasi-one-dimensional Gd chains on Si(111) has been investigated by low-energy electron diffraction and scanning tunneling microscopy. Based on comparison between Gd and Ca chains we show that this Gd…
The discovery of graphene makes it highly desirable to seek new two-dimensional materials. Through first-principles investigation, we predict two-dimensional materials of ReN$_{2}$: honeycomb and tetragonal structures. The phonon spectra…
We consider different generalizations of the honeycomb lattice to three dimensional structures. We address the family of the hyper-honeycomb lattice, which is made up of alternating layers of 2D honeycomb nano-ribbons, with each layer…
The 7x7 reconstruction of Si(111) surface is widely understood by the dimer-adatom-stacking-fault model (DAS), but the predicted metallicity of DAS contradicts experimental signs of insulation. It is still challenge to predict DAS-like…
Silicene, the two-dimensional allotrope of silicon, is predicted to exist in a low-buckled honeycomb lattice, characterized by semimetallic electronic bands with graphenelike energy-momentum dispersions around the Fermi level (represented…
The growth of well-ordered Mn nanodots arrays on Si(111)-7*7 reconstructed surface was investigated by means of scanning tunneling microscopy (STM) as well as Kinetic Monte Carlo (KMC) simulation. Mn atoms deposited slowly onto elevated…
Electronic structure of the 3x3 ordered-phase of a silicon (Si) layer on Al(111) has been studied by angle resolved photoemission spectroscopy (ARPES) technique using synchrotron radiation and modeled by a trial atomic model. A closed Fermi…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
The optical properties of the 2$\times$1 reconstruction of the diamond (111) surface are investigated. The electronic structure and optical properties of the surface are studied using a microscopic tight-binding approach. We calculate the…
As progress is made on thin-film synthesis of Heusler compounds, a more complete understanding of the surface will be required to control their properties, especially as functional heterostructures are explored. Here, the surface…
Puzzling trends in surface stress were reported experimentally for Ni/W(110) as a function of Ni coverage. In order to explain this behavior, we have performed a density-functional-theory study of the surface stress and atomic structure of…
Two-dimensional materials can stabilize crystal structures that are absent from their bulk counterparts, offering opportunities for materials design. Here, we report the synthesis of a previously unknown hexagonal Fe$_2$S$_2$ single layer…
Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the…