相关论文: Stability of Single Metal Atoms on Defective and D…
In order to improve the performance of existing technologies based on single crystal diamond grown by chemical vapour deposition (CVD), and to open up new technologies in fields such as quantum computing or solid state and semiconductor…
Defect engineering enables hexagonal boron nitride (h-BN) to act as a platform for stabilizing isolated metal atoms, yet systematic identification of catalytically viable motifs remains limited. Here, density functional theory is used to…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…
Two-dimensional polyaniline with a C3N stoichiometry, is a newly fabricated material that has expected to possess fascinating electronic, thermal, mechanical and chemical properties . The possibility of further tuning the C3N properties…
Gold deposited on the Fe$_3$O$_4$(001) surface at room temperature was studied using Scanning Tunneling Microscopy (STM) and X-ray photoelectron spectroscopy (XPS). This surface forms a ($\sqrt2 \times \sqrt2$)R45$^{\circ}$ reconstruction,…
With the best overall electronic and thermal properties, single crystal diamond (SCD) is the extreme wide bandgap material that is expected to revolutionize power electronics and radio-frequency electronics in the future. However, turning…
Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic band gaps,…
We carried out first-principles calculations within Density Functional Theory to investigate the structural, electronic and magnetic properties of boron-nitride (BN) honeycomb structure functionalized by adatom adsorption, as well as by the…
B$_5$Se this work we investigate the Li adsorption properties of a hybrid 2D material, namely monolayer B5Se with first principles calculations. 2 dimensional B$_5$Se was found to have a distorted hexagonal structure with five B atoms and…
Using first-principles modelling based on density functional theory we show that oxides implanted with transition metal can act as support for Au single atoms, which are stable against agglomeration. In our previous work we have shown that…
Surface termination and interfacial interactions are critical for advanced solid-state quantum applications. In this paper, we demonstrate that atomic layer deposition (ALD) can both provide valuable insight on the chemical environment of…
In this study we employ Density Functional Theory (DFT) methods to investigate the surface energy barrier for electron emission (surface barrier) and thermodynamic stability of Ba and Ba-O species adsorption under conditions of high…
Hydrogenated diamond has been regarded as a promising material in electronic device applications, especially in field-effect transistors (FETs). However, the quality of diamond hydrogenation has not yet been established, nor has the…
In order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into the influence of preparation conditions on the dot physical…
Near-surface nitrogen-vacancy centres are critical to many diamond-based quantum technologies such as information processors and nanosensors. Surface defects play an important role in the design and performance of these devices. The…
Gold nanoparticle assemblies show a strong plasmonic response due to the combined effects of the individual nanoparticles' plasmon modes. Increasing the number of nanoparticles in structured assemblies leads to significant shifts in the…
The assembly of colloidal cubic diamond is a challenging process since the shape and interaction parameters and the thermodynamic conditions where this structure is stable are elusive. The simultaneous use of shape-anisotropic particles and…
First-principles calculations using density functional theory and two methods in comparison, Quantum ESPRESSO and Siesta, are done on large supercells which describe different placements of two identical adsorbed alkali metal atoms (of…
A summary of photo- and electrochemical surface modifications applied on single-crystalline chemical vapor deposition (CVD) diamond films is given. The covalently bonded formation of amine- and phenyl-linker molecule layers are…
Surface adsorption, which is often coupled with surface dissolution, is generally unpredictable on alloys due to the complicated alloying and dissolution effects. Herein, we introduce the electronic gradient and cohesive properties of…