相关论文: U-carbon: metallic and magnetic
Search of materials with C-N composition hold a great promise in creating materials which would rival diamond in hardness due to the very strong and relatively low-ionic C-N bond. Early experimental and theoretical works on C-N compounds…
Nowadays sp carbon chains terminated by graphene or graphitic-like carbon are synthesized routinely in several nanotech labs. We propose an ab-initio study of such carbon-only materials, by computing their structure and stability, as well…
Carbon-based materials have attracted great attention due to their exceptional structural diversity and wide-ranging applications. Recently, a new two-dimensional carbon allotrope, named pentagraphene (PG), was proposed. In this study, we…
One of the most important developments in condensed matter physics in recent years has been the discovery and characterization of graphene. A two-dimensional layer of Carbon arranged in a hexagonal lattice, graphene exhibits many…
Suggested in the paper is the consideration of stable radicals of sp2 nanocarbons from the standpoint of spin-delocalized topochemistry. Characterized in terms of the total and atomically-partitioned number of effectively unpaired electrons…
Since the first successful synthesis of graphene just over a decade ago, a variety of two-dimensional (2D) materials (e.g., transition metal-dichalcogenides, hexagonal boron-nitride, etc.) have been discovered. Among the many unique and…
The magnetic rare earth element gadolinium (Gd) was doped into thin films of amorphous carbon (hydrogenated \textit{a}-C:H, or hydrogen-free \textit{a}-C) using magnetron co-sputtering. The Gd acted as a magnetic as well as an electrical…
Finding new two-dimensional (2D) materials with novel quantum properties is highly desirable for technological innovations. In this work, we studied a series of metal-organic frameworks (MOFs) with different metal cores and discovered…
A novel carbon allotrope, hexagonal C12, is proposed from crystal chemistry and quantum density functional theory DFT calculations of ground state and physical properties. The structure exhibits corner sharing distorted tetrahedra with the…
Superstructures of cubic and hexagonal diamonds (h- and c-diamond) comprising a family of stable diamond-like $sp^3$ hybridized novel carbon allotropes are proposed, which are referred to as U$_n$-carbon where $n \geq 2$ denotes the number…
The energy landscape of carbon is exceedingly complex, hosting diverse and important metastable phases, including diamond, fullerenes, nanotubes and graphene. Searching for structures, especially those with large unit cells, in this…
CONSPECTUS: Two-dimensional (2D) compound materials are promising materials for use in electronics, optoelectronics, flexible devices, etc. because they are ultrathin and cover a wide range of properties. Among all methods to prepare 2D…
The characteristic results by different diagnostics on a typical hydrogenated diamond like carbon (HDLC) film synthesized directly in a capacitatively coupled RF (13.56 MHz) discharge are described. The results show some typical charecteric…
Unconventional magnetism represents a paradigm shift in condensed matter physics, effectively bridging the fast, high-density advantages of antiferromagnets with the facile read-write capability of ferromagnets. Recent developments in spin…
New classes 2D carbon-based materials beyond graphene have been intensively studied for their promising applications in nano-/opto-/spin-electronics, catalysis, sensors, clean energy, etc. Very recently, the controllable large-scale…
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
Carbon, the basic building block of our universe, enjoys a vast number of allotropic structures. Owing to its bonding characteristic, most carbon allotropes possess the motif of hexagonal rings. Here, with first-principles calculations, we…
Tetrahex-carbon is a recently predicted two dimensional (2D) carbon allotrope which is composed of tetragonal and hexagonal rings. Unlike flat graphene, this new 2D carbon structure is buckled, possesses a direct band gap ~ 2.6 eV and high…
Molecular contamination of a grazing incidence collector for extreme ultraviolet (EUV) lithography was experimentally studied. A carbon film was found to have grown under irradiation from a pulsed tin plasma discharge. Our studies show that…