相关论文: Observation of molecular and polymeric nitrogen st…
Understanding high-pressure transitions in prototypical linear diatomic molecules, such as hydrogen, nitrogen, and oxygen, is an important objective in high-pressure physics. Recent ultrahigh-pressure study on hydrogen revealed that there…
The degradation mechanism in a sodium cell of a layered Na0.48Al0.03Co0.18Ni0.18Mn0.47O2 (NCAM) cathode with P3/P2 structure is investigated by revealing the changes in microstructure and composition upon cycling. The work aims to…
We theoretically investigate the ground-state properties of a molecular para-hydrogen (p-H2) film in which crystallization is energetically frustrated by embedding sodium (Na) atoms periodically distributed in a triangular lattice. In order…
While an increasing number of two-dimensional (2D) materials, including graphene and silicene, have already been realized, others have only been predicted. An interesting example is the two-dimensional form of silicon carbide (2D-SiC).…
Ion transport through charged nanopores is commonly interpreted in terms of electrical double layer structure, leading to the expectation of cation-selective conduction in negatively charged pores. This picture can break down for…
Graphite intercalation compounds (GICs) have a variety of functions due to their rich material variations, and thus,innovative methods for their synthesis are desired for practical applications. We have discovered that Na has a catalytic…
The zig-zag Nitrogen (N) chain similar to the Ch-N structure has long been considered a potential high energy density structure. However, all previously predicted zig-zag N chain structures similar to Ch-N exhibit imaginary frequencies in…
Monolayer transition metal dichalcogenides recently emerge as a new family of two-dimensional material potentially suitable for numerous applications in electronic and optoelectronic devices due to the presence of finite band gap. Many…
Since its discovery, the superconducting phase in water-intercalated sodium cobaltates NaxCoO2 yH2O (x~0.3, y~1.3) has posed fundamental challenges in terms of experimental investigation and theoretical understanding. By a combined…
The confinement of an ionic liquid between charged solid surfaces is treated using an exactly solvable 1D Coulomb gas model. The theory highlights the importance of two dimensionless parameters: the fugacity of the ionic liquid, and the…
The topic of superconductivity in strongly disordered materials has attracted a significant attention. In particular vivid debates are related to the subject of intrinsic spatial inhomogeneity responsible for non-BCS relation between the…
The forces of electrical imaging strongly polarize the surface of colloidal silica. I used X-ray scattering to study the adsorbed 2-nm-thick compact layer of alkali ions at the surface of concentrated solutions of 5-nm, 7-nm, and 22-nm…
We present a first-principles study of the electronic properties of silicon clathrate nanowires intercalated with various types of alkali or alkaline-earth atoms. We find that the band structure of the nanowires can be tuned by varying the…
Some ternary TM nitrides are predicted to adopt layered structures that make them interesting for thermoelectric conversion and quantum materials applications. Synthesis of TM ternary nitride films by physical vapor deposition often favors…
We show using scanning tunneling microscopy, spectroscopy, and ab initio calculations that several intercalation structures exist for Na in epitaxial graphene on SiC(0001). Intercalation takes place at room temperature and Na electron-dopes…
The thermodynamic properties of gases have been understood primarily through phase diagrams of bulk gases. However, observations of gases confined in a nanometer space have posed a challenge to the principles of classical thermodynamics.…
Life on Earth depends upon the dissolution of ionic salts in water, particularly NaCl. However, an atomistic scale understanding of the process remains elusive. Simulations lend themselves conveniently to studying dissolution since they…
Nanoscrolls consist of sheets rolled up into a papyrus-like form. Their open ends produce great radial flexibility, which can be exploited for a large variety of applications, from actuators to hydrogen storage. They have been successfully…
We study numerically nonlinear dynamics of several types of molecular systems composed of hydrogen-bonded chains placed inside carbon nanotubes with open edges. We demonstrate that carbon nanotubes provide a stabilization mechanism for…
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…