相关论文: Mechanical Response of Pentadiamond: A DFT and Mol…

We introduce 3D-DPhyne, a novel three-dimensional (3D) carbon allotrope derived from the dodecaphenylyne framework, and investigate its structural, electronic, optical, and mechanical properties using first-principles calculations. The…

We have investigated through fully atomistic reactive molecular dynamics and DFT simulations, the mechanical properties and fracture dynamics of novamene, a new 3D carbon allotrope structure recently proposed. Our results showed that…

The ultrathin one-dimensional sp3 diamond nanothreads (NTHs), as successfully synthesised recently, have greatly augmented the interests from the carbon community. In principle, there can exist different stable NTH structures. In this work,…

In a recent theoretical study, a new 2D carbon allotrope called pentagraphyne (PG-yne) was proposed. This allotrope is derived from pentagraphene by introducing acetylenic linkages between sp3 and sp2 hybridized carbon atoms. Due to its…

Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…

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…

In this work, we investigate the electronic and magnetic properties of single-layer pentahexoctite, a two-dimensional carbon allotrope patterned by pentagons, hexagons, and octagons. Using density functional theory (DFT) calculations…

Carbon enjoys a vast number of allotropic forms, each possessing unique properties determined by the lattice structures and bonding characters. Here, based on first-principles calculations, we propose a new three-dimensional carbon…

We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior. Structural analysis reveals an open framework composed of…

This study examines the mechanical behavior of a novel class of mechanical metamaterials alternating pentamode lattices and stiffening plates. The unit cell of such lattices consists of a sub-lattice of the face cubic-centered unit cell…

In recent years, certain molecular crystals have been reported to possess surprising flexibility by undergoing significant elastic or plastic deformation in response to mechanical loads. However, despite this experimental evidence, there…

Imagine that there is a gapless plane tessellated by irregular, convex pentagons with their side lengths at the sub-nanoscale, and tiny balls are placed at the vertices of each pentagon. If there are no interactions among these balls, one…

Based on crystal engineering and density functional theory DFT calculations a transformational pathway is proposed from qtz (quartz-based) topology characterized by distorted tetrahedra to dia (diamond-like) regular tetrahedra topology. The…

We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties.…

In this paper, specific features of Sm magnetism in an intermetallic compound have been studied. For this purpose, a high-quality single crystal of SmPd2Al3 was grown and subjected to detailed measurements of specific heat, magnetization,…

Transition metal penta-tellurides, ZrTe5 and HfTe5 have been recently drawn a lot of attention due to their fascinating physical properties and for being prominent materials showing topological phase transitions. In this study, we…

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…

In the present paper, hcp Re was investigated in terms of its structural, elastic, mechanical and thermodynamic properties using density-functional theory (DFT). The local density approximation was employed for the exchange-correlation…

Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…

The dominant majority of the hundreds of available spin-crossover compounds, including the technologically most promising ones, are based on the Earth-abundant metal iron, making these switches particularly appealing in terms of sustainable…