相关论文: U-carbon: metallic and magnetic
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
Carbon at extreme conditions is the focus of intensive scientific inquiry due to its importance for applications in inertial confinement fusion experiments and for understanding the interior structure of carbon-rich exoplanets. The extreme…
Spontaneous magnetic order is a routine instance in three-dimensional (3D) materials but for a long time, it remained elusive in the 2D world. Recently, the first examples of (stand-alone) 2D van der Waals (vdW) crystals with magnetic…
We report on various nanocarbons formed from a unique structural pattern containing two pentagons, three hexagons and two heptagons, resulting from local rearrange- ments around a divacancy in pristine graphene or nanotubes. This defect can…
T-carbon has been proposed as a new carbon allotrope in 2011, which was successfully synthesized in recent experiments. Because of its fluffy structure, several kinds of atoms can be intercalated into T-carbon, making it a versatile…
Hidden states of matter with novel and unusual properties may be created if a system out of equilibrium can be induced to follow a trajectory to a state which is inaccessible or does not even exist under normal equilibrium conditions. Here…
Carbon is one of the most investigated materials and shows chaotic behavior in terms of evolving structure. Synthesizing carbon materials largely depend on the deposition technique, process parameters, condition of substrate surface and…
In this paper we study the structure and thermochemical properties of some new polycarbonyl compounds, with particular attention devoted to the study of (CO)$_n$ complexes, which are expected to be present in magnegases^TM. The latter are…
We propose three-dimensional carbon (3D-C) structures based on the Archimedean lattices (ALs) by combining $sp^2$ bonding in the polygon edges and $sp^3$ bonding in the polygon vertices. By first-principles calculations, four types of 3D-C…
The discovery of ambient superconductivity would mark an epochal breakthrough long-awaited for over a century, potentially ushering in unprecedented scientific and technological advancements. The recent findings on high-temperature…
A quantitative geometric predictor for the dimensionality of magnetic interactions is presented. This predictor is based on networks of superexchange interactions and can be quickly calculated for crystalline compounds of arbitrary…
Graphene has been considered by many as a revolutionary material with electronic and structural properties that surpass conventional semiconductors and metals. Due to its superlative qualities, graphene is being considered as the reference…
We report an element-specific investigation of electronic and magnetic properties of the graphene/Ni(111) system. Using magnetic circular dichroism, the occurrence of an induced magnetic moment of the carbon atoms in the graphene layer…
Diamond-like carbon thin films have emerged as durable, chemically stable optical coatings for many optical and optoelectronics applications due to their hardness, chemical inertness, and optical transparency. This paper presents a novel…
A novel stable carbon allotrope is predicted by using first-principles calculations. This allotrope is obtained by replacing one of the two atoms in the primitive cell of diamond with a carbon tetrahedron, thus it contains five atoms in one…
The advent of graphene has renewed the interest in other 2D carbon-based materials. Bhattacharya and Jana have proposed a new carbon allotrope, composed of different polygonal carbon rings containing 4, 5, 6, and 10 atoms, named…
Lately, the three-dimensional (3D) Dirac semimetal, which possesses 3D linear dispersion in electronic structure as a bulk analogue of graphene, has generated widespread interests in both material science and condensed matter physics. Very…
Similar to silicon that is the basis of conventional electronics, strontium titanate (SrTiO3) is the bedrock of the emerging field of oxide electronics. SrTiO3 is the preferred template to create exotic two-dimensional (2D) phases of…
Graphene oxide continues to amaze scientific community for multiple potentials in a broad span of applications such as catalysts, adsorbents, oxidants, etc., determined by constant unveiling of its fantastic natures. Of them, magnetism is…
Two-dimensional (2D) carbon networks, from pristine graphene to defect-rich and amorphous monolayers, exhibit a complex structure-energy landscape governed not only by local bonding but also by medium-range order and network topology.…