相关论文: Observation of molecular and polymeric nitrogen st…
The crystal structure and chemical bonding of magnetron-sputtering deposited nickel carbide Ni$_{1-x}$C$_{x}$ (0.05$\leq$x$\leq$0.62) thin films have been investigated by high-resolution X-ray diffraction, transmission electron microscopy,…
Recent observations from the Hubble Space Telescope show a mid-UV absorption feature localized to leading hemisphere chaos regions on Europa. The same regions were previously found to have a visible absorption at 450 nm that was attributed…
The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a…
The alkali halides are ionic compounds. Each alkali atom donates an electron to a halogen atom, leading to ions with full shells. The valence band is mainly located on halogen atoms, while, in a traditional picture, the conduction band is…
Sodium layered oxides often undergo phase transformations involving ordering or disordering of Na+ upon desodiation, i.e., when cycled as a battery electrode. Accurately characterizing these phases is crucial for understanding functional…
Graphite intercalation compounds (GICs) have long been recognized as promising candidates for high-temperature superconductivity by intercalation or charge doping, yet experimental progress has stalled with transition temperatures (Tc)…
Based on ab initio density-functional-theory using generalized gradient approximation, we systematically study the optical and electronic properties of the insulating dense sodium phase (Na-hp4) reported recently [Ma \textit{et al.}, Nature…
Alkali metals exhibit unexpected structures and electronic behavior at high pressures. Compression of metallic sodium (Na) to 200 GPa leads to the stability of a wide-band-gap insulator with the double hexagonal hP4 structure. Post-hP4…
In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…
Polynitrogen compounds have attracted great interest due to their potential applications as high energy density materials. Most recently, a rich variety of alkali polynitrogens (R_{x}N_{y}; R=Li, Na, and Cs) have been predicted to be stable…
We study numerically the dynamics of acetanilide (ACN) molecules placed on a flat surface of a multilayer hexagonal boron nitride structure. We demonstrate that the ACN molecules, being achiral in three dimensions, become chiral after being…
Water, a ubiquitous and fundamental substance, plays a critical role across a wide range of disciplines from physics and chemistry to biology and engineering. Despite theoretical predictions of several phases of two-dimensional (2D) ice…
The alkali halides, known as ionic crystals, have the NaCl-type or CsCl-type structure as the ground state. We study the structural, vibrational, and electronic properties of two-dimensional (2D) ionic crystals from first-principles. Two…
It is well known that pressure causes profound changes in the properties of atoms and chemical bonding, leading to the formation of many unusual materials. Here we systematically explore all stable calcium carbides at pressures from ambient…
Delithiation of the known layered LiBC compound was predicted to induce conventional superconductivity at liquid nitrogen temperatures but extensive experimental work over the past two decades has detected no signs of the expected…
To contemplate an alternative approach for the minimization of diffusion at high temperature depositions, present findings impart viability of room-temperature deposited reactively sputtered ScN thin film samples. The adopted room…
Sodium pentazolates NaN5 andNa2N5, new high energy density materials, are discovered during first principles crystal structure search for the compounds of varying amounts of elemental sodium and nitrogen. The pentazole anion N5- is…
Insulating-metallic transition mediated by substitutional atoms is predicted in a series of two-dimensional carbon-based structures. Introducing Si atoms in selected sites of tetrahexcarbon [Carbon 137 (2018) 266] according to rational…
The free standing solid polymer nanocomposite films has been prepared through standard solution cast technique. The improvement in structural, microstructural and electrochemical properties has been observed on the dispersion of nanofiller…
Cubic gauche polynitrogen (cg-N) is an attractive high-energy density material. However, high-pressure synthesized cg-N will decompose at low-pressure and cannot exist at ambient conditions. Here, the stabilities of cg-N surfaces with and…