相关论文: Bonding Nature, Structural Optimization, and Energ…

The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the LDA plane wave band structure calculations. Consecutive substitution of carbon…

Three new single-atom-thick silicon-carbon stable systems have been found by using of SCED-LCAO and DFT methods. An important position, named bone position, is proposed in these structures. For SiC and Si1C9 system, the bone positions are…

This study showed the structures and the thermal behaviors of Si nanocages and nanotubes using classical molecular dynamics simulations based on the Tersoff potential. For hypothetical Si nanotubes based on the Tersoff potential, Si-Si bond…

Silicon carbide (SiC) is an excellent substrate for growth and manipulation of large scale, high quality epitaxial graphene. On the carbon face (the ($\bar{1}\bar{1}\bar{1}$) or $(000\bar{1}$) face, depending on the polytype), the onset of…

Graphene monolayer grown by Si evaporation from the 0001 surface of SiC displays a moir\'e pattern of corrugation whose structure is ambiguous: different measurements and theoretical studies show either protruding bumps surrounded by…

We investigate the adsorption of a Ni monolayer on the $\beta$-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC…

The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular dynamics. The surface relaxation led to surface…

The atomistic structure of the graphene buffer layer on Si-terminated SiC is studied using a modified environment-dependent interatomic potential (EDIP). The investigation of equilibrium state by conjuguate gradients suffers from a complex…

We address the energetic stability of the graphene/SiC(0001) interface and the associated binding mechanism by studying a series of low-strain commensurate interface structures within a density functional scheme. Among the structures with…

We explore the possibility and potential benefit of rolling a Si2BN sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability and the impact on the nature of chemical bonding and…

The electronic structure in the new transition metal carbide Ti4SiC3 has been investigated by bulk-sensitive soft x-ray emission spectroscopy and compared to the well-studied Ti3SiC2 and TiC systems. The measured high-resolution Ti L, C K…

We investigate the electronic, thermal, and optical characteristics of graphene like SiC$_x$ structure using model calculations based on density functional theory. The change in the energy bandgap can be tuned by the Si atomic…

The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…

The atomic and electronic structures of a graphene layer on top of the $(2\times2)$ reconstruction of the SiC (000$\bar{1}$) surface are studied from ab initio calculations. At variance with the (0001) face, no C bufferlayer is found here.…

Silicon represents a common intrinsic impurity in graphene, commonly bonding to either three or four carbon neighbors respectively in a single or double carbon vacancy. We investigate the effect of the latter defect (Si-C$_4$) on the…

The electronic structure of nanocrystalline (nc-) TiC/amorphous C nanocomposites has been investigated by soft x-ray absorption and emission spectroscopy. The measured spectra at the Ti 2p and C 1s thresholds of the nanocomposites are…

Monolayer epitaxial graphene is an appropriate candidate for a wide variety of electronic and optical applications. One advantage of growing graphene on the Si face of SiC is that it develops as a single crystal, as does the layer…

We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…

The electrical and optical properties of flat and planar buckled siligraphene (SiC) monolayer are examined using a first principles approach. Buckling between the Si and the C atoms in SiC structures influences and impacts the properties of…

First principles calculations based on hybrid density functional theory have been used to study the electronic and geometric properties of armchair silicon and germanium nanotubes ranging from A (3, 3) through A (9, 9). The approach used is…