Related papers: Molecular Precursors-Induced Surface Reconstructio…
The Diels-Alder surface modified top epitaxial graphene layer, with newly created pair of sp3 carbon centres, results in abrupt minimization of interlayer van der Waals interactions between two stacked graphene planes, and escapes the wafer…
The 5x5, 6rt(3)x6rt(3)-R30deg, and graphene-covered 6rt(3)x6rt(3)-R30deg reconstructions of the SiC(0001) surface are studied by scanning tunneling microscopy and spectroscopy. For the 5x5 structure a rich spectrum of surface states is…
The structure of the SiC(000-1) surface, the C-face of the {0001} SiC surfaces, is studied as a function of temperature and of pressure in a gaseous environment of disilane (Si2H6). Various surface reconstructions are observed, both with…
We experimentally investigated the properties of graphite layers produced by an easy and non-conventional method of repeatedly rubbing conventional random stacked graphite bulk against insulating and semiconductor substrates. The patterned…
Despite the large literature focused on the growth of graphene (Gr) on 6H-SiC(0001) by chemical vapour deposition (CVD), some important issues have not been solved and full wafer scale epitaxy of Gr remains challenging, hampering…
The formation of graphene on the SiC(000-1) surface (the C-face of the {0001} surfaces) has been studied, utilizing both disilane and neon environments. In both cases, the interface between the graphene and the SiC is found to be different…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
Precise characterization of the graphene/water interface has been hindered by experimental inconsistencies and limited molecular-level access to interfacial structures. In this work, we present a novel integrated computational approach that…
Ab initio calculations were applied to large size slabs simulations for determination of the properties of the principal structures of the stoichiometric GaN(0001) surface. The results are different from published previously: stoichiometric…
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…
Annealing the Ru metal that typically contains residual carbon impurities offers a facile way to grow graphene on Ru(0001) at the macroscopic scale. Two superstructures of the graphene/Ru(0001) interface with periodicities of 3.0-nm and…
Chemical vapor deposition (CVD) is an important method to synthesis grapheme on a substract. Recently, Cu becomes the most popular CVD substrate for graphene growth. Here, we combine electronic structure calculation, molecular dynamics…
We have theoretically studied the stability and reconstruction of (111) surfaces of Au, Pt, and Cu. We have calculated the surface energy, surface stress, interatomic force constants, and other relevant quantities by ab initio electronic…
As a two-dimensional material, graphene can be naturally obtained via epitaxial growth on a suitable substrate. Growth condition optimization usually requires an atomistic level understanding of the growth mechanism. In this article, we…
Surface adsorption of C$_{60}$ affects its chemical and electronic properties. Numerous studies have reported observation of bright and dark fullerenes on metal surfaces that suggest extensive surface reconstruction, however, the…
Few layer graphene/carbon (FLG/C) composites are prepared directly via the rapid and simple exfoliation of expanded graphite in the presence of carbon based natural precursors (i.e. protein, polysaccharide) in water, followed by…
We analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including Pt, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated…
Although defects on graphene can degrade electron transport and its ability for use as a protection layer, they can also be helpful to tailor the local properties or activate new sites for particular adsorbates. Here, carbon vacancy defects…
We report ab initiocomputations with the Vienna ab Initio Simulation Package (VASP) aimed at elucidating the adsorption mechanism of graphene-like structures on (111) Pd, Pt, and Ni surfaces. To study the adsorption properties, we simulate…
We demonstrate the temperature-mediated and completely reversible process of desorption-readsorption of water on a few layers of epitaxial graphene on a 4H-SiC(0001) substrate. We show that under ambient conditions water forms solid…