2022 June - 15 articles
The crystal structure of a copper squarate metal-organic framework is fully determined using first principles methods based in density functional theory. The compressibility of this material is studied by optimizing the structure under different isot...
The large surface-to-volume ratio of nanoparticles is understood to be the source of many interesting phenomena. The melting temperature of nanoparticles is shown to dramatically reduce compared to bulk material. Yet, at temperatures below this reduc...
Nanomaterials based on metal oxides are extensively studied for several applications due to their versatility. Improvements in their performances can be obtained due to specific structural modifications. One possible modification is by doping the cry...
Specific heat at constant pressure is traditionally a difficult thermodynamic quantity to obtain from first-principles calculations. While theoretical avenues to
A technique to establish electrical contact and perform multi-probe electrical measurements (e.g., four-probe measurements), even at low temperatures, is presented in this work. The natural adhesion contact (NAC) is applicable to the wide range of di...
NaBH4 is a very cheap and hydrogen-rich material, as well as a potential hydrogen store. However, the high temperature of its thermal decomposition (above 530 °C) renders it inapplicable in practical use. Here, we studied the effect of addition o...
So far, diesel particulate filters (DPFs) have been widely used to collect diesel particulates including soot in the exhaust after-treatment. However, as the soot is continuously collected in the porous filter, the exhaust pressure (pressure drop) in...
Polymethylmethacrylate (PMMA) is a material of choice for many biomedical coating applications. However, such applications are limited due to the toxicity of the traditional solvents used for the solution processing of PMMA coatings and composites. T...
HfS2 has recently emerged as a promising 2D semiconductor, but the lack of a reliable method to produce continuous films on a large scale has hindered its spreading. The atomic layer deposition of the material with the precursor tetrakis-dimethylamin...
A new solid-state
Photoluminescence studies reveal three CN-related luminescence bands in GaN doped with carbon: the YL1 band at 2.17 eV caused by electron transitions via the −/0 level of the CN, the BLC band at 2.85 eV due to transitions via the 0/+ level of t...
A molecular dynamics simulation was used to investigate the effect of applied strain on the formation of primary defects and the probability of interstitial dislocation loops (IDLs) formation of tungsten (W) during a collision cascade event. The rese...
We extend our previous semi-empirical model for quantum transport in a conventional nano-MOSFET to FDSOI transistors. In ultra-thin-body and -BOX (UTBB) FDSOI transistors, the electron channel can be treated as an electron waveguide. In the abrupt tr...
Raman Spectroscopy is a well-known method for identifying molecules by their spectroscopic “fingerprint”. In Surface Enhanced Raman Scattering (SERS), the presence of nanometallic surfaces in contact with the molecules enormously enhances...
Recent efforts towards developing novel lead electrodes involving carbon and lead composites have shown potential for increasing the cycle life of lead–acid (LA) batteries used to store energy in various applications. In this study, first-princ...
