Related papers: Carbon-induced ionocovalence in MgH2 storage mater…
We apply a novel chemical capacitor setup to facilitate metallization of ionic hydrides, LiH and MgH2. It turns out that the amount of holes doped to a single layer of these materials may reach 0.72 per H atom without structure collapse;…
The solid inner core of the Earth is predominantly composed of iron alloyed with several percent Ni and some lighter elements, Si, S, O, H, and C being the prime candidates. There have been a growing number of papers investigating C and H…
The present research work is focused on the effect of activation procedure on the hydrogen absorption-desorption properties of new rare earth transition metal compound based on Sm(Co0.6Fe0.2Zr0.16B0.04)7.5 composition. Crystal structure and…
In this chapter we review the magnetic effects produced by proton irradiation on graphite, disordered carbon and fullerene films. The advantage of proton irradiation is twofold: it enables us to make an impurity analysis simultaneously to…
The critical temperature (TC) of MgB2, one of the key factors limiting its application, is highly desired to be improved. On the basis of the meta-material structure, we prepared a smart meta-superconductor structure consisting of MgB2…
Systematic studies of the gradual fabrication by means of carbon ion-implantation of high-quality 6H-SiC layers on silicon surfaces have been carried out. The fluence of carbon ions varied from 5*10^15 cm-2 to 10^17 cm-2. Results of…
Molecular hydrogen (H$_2$) plays a critical role in astrophysical processes from galaxy evolution to the formation of planets. While the dominant formation channel in the interstellar medium is considered as dust-catalyzed H$_2$ formation,…
Hydrogen trapping ability of various metal - ethylene complexes has been studied at the B3LYP and MP2 level of theory using the 6-311+G(d,p) basis set. Different global and local reactivity descriptors and the associated electronic…
The development of radiation-tolerant materials capable of maintaining structural, electrical, and thermal stability in extreme, radiation-rich environments remains a critical challenge in materials science. In this work, the effects of 60…
The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory calculations. Unlike the physisorption of H2 on the H-terminated chain, we show that two Li…
Fine-structure transitions can be involved in various processes including photon absorption, charge transfer and inelastic collision between ions, electrons and neutral atoms. We present fine-structure excitation and relaxation cross…
Interest in layered two dimensional materials, particularly stacked heterostructures of transition metal dichalcogenides, has led to the need for a better understanding of the structural and electronic changes induced by stacking. Here, we…
The microscopic mechanism of the hydrogen-induced metal-insulator transition in SmNiO$_3$ is clarified by means of density-functional theory with the Hubbard U correction. While 100% of hydrogen doping per Ni atom has been supposed to be…
The chemisorption of atomic hydrogen on the single-walled armchair carbon nanotube is studied with ab initio calculations. A single H atom is found to be chemisorbed on both the inside and outside wall of the nanotube. The binding energy of…
For applications in energy harvesting, environmentally friendly cooling, and as power sources in remote or portable applications, it is desired to enhance the efficiency of thermoelectric materials. One strategy consists of reducing the…
The longitudinal resistivity rho_{xx} and Hall coefficient R_H were measured for MgB2 sintered under high pressure. We found that R_H is positive like cuprate high-Tc superconductors, and decreases as the temperature increases for 40 K < T…
We present the observations of a weak MgII absorption system detected at z~0.452 in the UVES high resolution spectrum of the QSO HE0001-2340. The weaker of the two MgII components forming the system shows associated absorptions due to SiI,…
Ab initio calculations show that the conductance of short monatomic carbon chain can be dramatically modified by adhering a single H, N, or O atom to the chain. For example, the conductance of the pristine chain gets about two orders of…
Photocatalytic nitrogen reduction is the promising way for ammonia production, the question now is that the search of highly active and low active catalysts. Based on the first-principles calculation, single boron atom is anchored on the…
The high solubility of oxygen in Ti, Zr and Hf makes it difficult to stabilize the protective oxide scales on their surfaces as the subsurface regions can serve as boundless sinks that continuously dissolve oxygen. Alloying elements are…