相关论文: Monovacancy and Substitutional Defects in Hexagona…
We propose an ab-initio combination of the Linear Muffin-Tin Orbital and the Recursion Methods to study the effect of extended Stone-Wales defects in single layer Carbon nanotubes. We have successfully applied this to zigzag and armchair…
Carbon nanotubes are the focus of considerable research efforts due to their fascinating physical properties. They provide an excellent model system for the study of one dimensional materials and molecular electronics. The chirality of…
The defect-mediated hexagonal boron nitride (hBN) supercell display the visible optical spectra and electronic characteristics. The defects in the hBN supercell include the atomic vacancy, antisite, antisite vacancy, and substitution of a…
Since the inevitability in experimental synthesis, defects show great importance to many materials. They will deeply regulate the properties of the materials, and then affect the further applications. Thus, exploring the effects of defects…
The chemisorption of atomic hydrogen on the single-walled armchair carbon nanotube is studied with ab initio calculations. A single H atom is found to be chemisorbed on both the inside and outside wall of the nanotube. The binding energy of…
Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence…
In this work, we explore the structure of single-wall boron nanotubes with large diameters (about 21~{\AA}) and a broad range of surface densities of atoms. The computations are done using an evolutionary approach combined with a nearest…
Vacancy formation energetics fundamentally govern the structural integrity and catalytic behavior of metal surfaces. Contrary to conventional coordination-dependent broken-bond models, we identify an anomalous thermodynamic inversion on…
Locally, the atomic structure in well annealed amorphous silicon appears similar to that of crystalline silicon. We address here the question whether a point defect, specifically a vacancy, in amorphous silicon also resembles that in the…
The electronic structure, specific heat, and thermal conductivity of silicon embedded in a monolayer graphene nanosheet are studied using Density Functional Theory. Two different shapes of the substitutional Si doping in the graphene are…
We demonstrate the existence of atomically-sized topological solitons in a quasi one-dimensional charge density wave system: indium atomic wires on Si(111). Performing joint scanning tunneling microscopy and density-functional calculations,…
Nitrogen doping in graphene has important implications in graphene-based devices and catalysts. We have performed the density functional theory calculations to study the electronic structures of N-doped graphene with vacancies and…
Physical property of a single quantum object is governed by its precise atomic arrangement. The direct correlation of localized physical properties with the atomic structures has been therefore strongly desired but still limited in the…
This paper reveals how electronic, magnetic structure and topological phase of 2D, single-layer structures of bismuth are modified by point defects. We first showed that free standing, single-layer, hexagonal structure of bismuth, named as…
We investigate the physical parameters controlling the low energy screening in carbon nanotubes via electron energy loss spectroscopy and inelastic x-ray scattering. Two plasmon-like features are observed, one near 9 eV (the so-called pi…
The production of spin-polarized currents in pristine carbon nanotubes with Rashba spin-orbit interaction has been shown to be very sensitive to the symmetry of the tubes and the geometry of the setup. Here we analyze the role of defects on…
A generalization of the Anderson model that includes pseudo-Jahn-Teller impurity coupling is proposed to describe distortions of an endohedral impurity in a carbon nanotube. Treating the distortion within mean-field theory, spontaneous…
Electronic transport in semiconducting single-wall carbon nanotubes is studied by combined scanning gate microscopy and scanning impedance microscopy (SIM). Depending on the probe potential, SIM can be performed in both invasive and…
We have performed ab initio calculations to systematically investigate electronic properties and magnetism of insulating non-magnetic beryllium monoxide nanotubes induced by non-magnetic sp impurities: boron, carbon and nitrogen. We found…
Nanotubes show great promise for miniaturizing advanced technologies. Their exceptional physical properties are intimately related to their morphological and crystal structure. Circumferential faceting of multiwalled nanotubes reinforces…