相关论文: T-carbon: experiments, properties, derivatives and…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
The energy levels of the first few low-lying states of carbon in intense magnetic fields upwards of $\approx 10^7$ T are calculated in this study. We extend our previously employed pseudospectral approach for calculating the eigenstates of…
Linear nanotubular boron-carbon heterojunctions are systematically constructed and studied with the help of ab initio total energy calculations. The structural compatibility of the two classes of materials is shown, and a simple recipe that…
The photoconversion of CO$_2$ to hydrocarbons is a sustainable route to its transformation into value-added compounds and, thereby, crucial to mitigating the energy and climate crises. CuPt nanoparticles on TiO$_2$ surfaces have been…
The isotope composition of target chemical elements in the Solar Neutrino Experiments is discussed and the possibility of improving this isotope composition is speculated.
Topological phases of matter is an exotic phenomena in modern condense matter physics, which has attracted much attention due to the unique boundary states and transport properties. Recently, this topological concept in electronic materials…
This article presents a review of the current state of the art in the research field of cold and ultracold molecules. It serves as an introduction to the Special Issue of the New Journal of Physics on Cold and Ultracold Molecules and…
We present a comprehensive first-principles investigation of three novel two-dimensional carbon allotropes: alpha-, beta-, and gamma-TODD-Graphene (TODD-G), composed of 3-8-12-16, 3-8-12-16, and 3-4-8-12 interconnected carbon rings with…
The outstanding multidisciplinary applicability of nanomaterials has paved the path for the rapid advancement of nanoscience during the last few decades. Such technological progress subsequently results in an inevitable environmental…
Carbon is fundamental to science and technology due to its diverse bonding configurations, structural versatility, and essential role in defining the mechanical, chemical, electronic, and quantum properties of materials. However, direct…
We review progress in the development and applications of superconducting metamaterials. The review is organized in terms of several distinct advantages and unique properties brought to the metamaterials field by superconductivity. These…
The topological classification of all known non-magnetic crystalline compounds is now complete, revealing thousands of new candidate topological materials waiting to be explored in the lab.
We have investigated the structural, mechanical and electronic properties of D-carbon by ab initio calculations, a new phase of crystalline sp3 carbon (pace group D2h5, Pmma-orthorhombic). Total-energy calculations demonstrate that D-carbon…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
In recent years, two-dimensional boron sheets (borophene) have been experimentally synthesized and theoretically observed as promising conductor or transistor with novel thermal and electronic properties. We first give a general survey of…
We examine the effect of boron doping in superconducting forms of amorphous carbon. By judiciously optimizing boron substitutional sites in simulated amorphous carbon we predict a superconducting transition temperature near 37 K at 14 %…
We study the potential of a future $e^+e^-$ collider for the search of anomalous gamma t t bar and Z t t bar couplings, assuming that CP-invariance holds. This is done in a model-independent way, considering that all six possible couplings…
First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Due to their flexibility and reactivity, carbon chains are suitable for…
As sp carbon chains (carbynes) are relatively rigid molecular objects, can we exploit them as construction elements in nanomechanics? To answer this question, we investigate their remarkable mechanical properties by ab-initio total-energy…
Due to their characteristic geometry, TiO$_2$ nanotubes (TNTs), suitably doped by metal-substitution to enhance their photocatalytic properties, have a high potential for applications such as clean fuel production. In this context, we…