Related papers: A Computational Study On the Mechanical Properties…
Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
Monolithic structures can be built into graphene by the addition and subsequent re-arrangement of carbon atoms. To this end, ad-dimers of carbon are a particularly attractive building block because a number of emerging technologies offer…
Designing new 2D systems with tunable properties is an important subject for science and technology. Starting from graphene, we developed an algorithm to systematically generate 2D carbon crystals belonging to the family of graphdiynes…
The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient hydrogen storage enables sustainable energy solutions in…
Based on crystal chemistry considerations and quantum density functional theory ground state calculations, rhombohedral rh-C3 and hexagonal h-C6 carbon allotropes are proposed and energetically calculated as new stable ultra-hard phases…
The physical characteristics of the novel chalcogenide MAX phase Hf2SeC have been investigated using the DFT method. The obtained lattice constant and elastic constants (Cij) are compared with previous results to check the consistency of…
The development of safe, efficient, and reversible hydrogen storage materials is critical for advancing hydrogen-based energy technologies and achieving carbon-neutral goals. Ennea-Graphene, a new 2D carbon allotrope made of 4-, 5-, 6-, and…
In recent years, the investigation of novel materials for various technological applications has gained much importance in materials science research. Tri-molybdenum phosphide (Mo3P), a promising transition metal phosphide (TMP), has…
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…
From crystal chemistry rationale and density functional DFT calculations, novel tetragonal carbon C5 is proposed as simplest ultrahard allotrope with mixed hybrid carbon hybridizations (sp2 - sp3). Novel pentacarbon is identified as…
Two-dimensional (2D) magnets have attracted significant attentions in recent years due to their importance in the research on both fundamental physics and spintronic applications. Here, we report the discovery of a new ternary compound…
The structures and symmetries of single-walled carbon nanotubes (SWNTs) are introduced in detail. The physical properties of SWNTs induced by their symmetries can be described by tensors in mathematical point of view. It is found that there…
We study a versatile structurally favorable periodic $sp^2$-bonded carbon atomic planar sheet with $C_{4v}$ symmetry by means of the first-principles calculations. This carbon allotrope is composed of carbon octagons and squares with two…
The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in a…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
Density-functional theory calculations with spin-polarized generalized gradient approximation and Hubbard $U$ correction is carried out to investigate the mechanical, structural, electronic and magnetic properties of graphitic heptazine…
Flat bands form in a 3D Hopf-linked graphene crystal or a 3D carbon allotrope named Hopfene, which qualitatively differ from bands of only graphenes. This paper discusses carbon-hexagon deformation on the level shift of a flat band via…
Two novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly discovered 3D carbon allotrope and GeC2 are in…
Graphene, a flat monolayer of carbon atoms packed tightly into a two dimensional hexagonal lattice, has unusual electronic properties which have many promising nanoelectronic applications. Recent Low Energy Electron Microscopy (LEEM)…