相关论文: Comprehensive Structural Characterization of Charg…
Density functional methods have been used to calculate the electronic properties of aligned smalldiameter single-walled carbon nanotubes under hydrostatic pressures. Abrupt pressure induced semiconductor-metal and metal-semiconductor…
First-principles calculations were conducted to investigate the structural, electronic and magnetic properties of single Fe atoms and Fe dimers on Cu2N/Cu(100). Upon adsorption of an Fe atom onto Cu2N/Cu(100), robust Fe-N bonds form,…
Man-made artificial graphene has attracted significant attention in the past few years due to the possibilities to construct designer Dirac fermions with unexpected topological properties and applications in nanoelectronics. Here we use a…
The analysis of the electronic surface properties of transition metal oxides being key materials for future nanoelectronics requires a direct characterization of the conductivity with highest spatial resolution. Using local conductivity…
Localization driven by disorder has a strong influence on the conducting property of conducting polymer. A class of authors hold the opinion that disorder in the material is homogeneous and conducting polymer is disordered metal close to…
We developed the models and algorithms to describe two main artefacts of AFM: (i) broadening effect and (ii) decreased heights of profiles for individual objects adsorbed on a hard substrate. It was shown how to measure elastic properties…
A mathematical model of the process of carbon capture in a packed column by adsorption is developed and analysed. First a detailed study is made of the governing equations. Due to the complexity of the internal geometry it is standard…
Coagulation-flocculation of pollutants and chelation of heavy metal ions are two widely used techniques in wastewater purification. Despite the differences between their respective mechanisms and inherent length scales, they bear much…
We have studied the effect of nitriding on the humidity sensing properties of hydrogenated amorphous carbon (a-C:H) films. The films were prepared in two stages combining the techniques of physical deposition in vapor phase evaporation…
Magnetism in carbon nanostructures is of high scientific interest, which could lead to novel magnetic materials. The magnetic properties of symmetrical and asymmetrical sized small fullerene dimers have been investigated using spin…
Van der Waals heterostructures are an excellent platform for studying intriguing interface phenomena, such as moir\'e and proximity effects. Surface science techniques like scanning tunneling microscopy (STM) have proven a powerful tool to…
Direct air capture (DAC) with solid sorbents such as metal-organic frameworks (MOFs) is a promising approach for negative carbon emissions. Computational materials screening can help identify promising materials from the vast chemical space…
The electromagnetic properties and microwave absorption capabilities are studied in an anechoic chamber under real radar conditions for mono and bilayer composite samples consisting of a polymeric matrix and a magnetic powder filler, either…
The formation of donor-acceptor complexes (DACs) between the electron donor Dibenzotetrathiafulvalene (DBTTF) and the acceptor Hexaaza\-triphenylene\-hexacarbo\-nitrile (HATCN) results in a new phase with a distinctly different crystal…
Hydrostatic pressure applied using diamond anvil cells (DAC) has been widely explored to modulate physical properties of materials by tuning their lattice degree of freedom. Independently, electrical field is able to tune the electronic…
We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular dynamics simulations using empirical and machine-learning…
This work reports an innovative humidity driven actuation concept based on Bangham effect using simple nanoporous sol-gel silica thin films as humidity responsive materials. Bilayer shaped actuators, consisting on a humidity-sensitive…
High-concentration aqueous electrolytes have shown promise as candidates for a safer, lower-cost battery system. Ionic conductivity is a key property required in high performing electrolytes; the Advanced Electrolyte Model (AEM) has…
Diamond-like carbon (DLC) films are synthesized on Si using plasma enhanced chemical vapor deposition. The role of substrate bias and nitrogen doping on the structural evolution and local elastic modulus of DLC films are systematically…
It is now accepted that gigatonnes of Carbon Dioxide Removal (CDR) from the atmosphere are needed to avoid the threat of catastrophic climate change. Direct Air Capture (DAC) is a promising scalable CDR with a relatively small environmental…