Related papers: Nanocarbon for Energy Material Applications: N$_2$…
We investigate the field emission properties of nitrogenated and boronated carbon nanotubes using time-dependent density functional theory, were the wave function propagation is performed using the Crank-Nicholson algorithm. We extract the…
CO2 has attracted considerable attention in the recent years due to its role in the greenhouse effect and environmental management. While its reaction with water has been studied extensively, the same cannot be said for reactivity in…
As crucial additives and intermediate, alcohols, ethers, and aldehydes play a significant role in the combustion process. However, the chemistry of NOXhydrocarbon interactions and the rate rules governing these interactions remain largely…
A summary is given of a talk on the physics and technology of hybrid metallic nanostructures, with a view to metallic nanoelectronics. In the beginning of the talk it was noted that the majority of the presentations at the conference were…
Refractory nanophotonics, or nanophotonics at high temperatures, can revolutionize many applications, including data storage and waste heat recovery. In particular, nanophotonic devices made from hyperbolic materials are promising due to…
The production of secondary electrons generated by carbon nanoparticles and pure water medium irradiated by fast protons is studied by means of model approaches and Monte Carlo simulations. It is demonstrated that due to a prominent…
NH$_{3}$(ammonia) plays a critical role in the chemistry of star and planet formation, yet uncertainties in its binding energy (BE) values complicate accurate estimates of its abundances. Recent research suggests a multi-binding energy…
We show how hydrogenation of graphene nanoribbons at small concentrations can open new venues towards carbon-based spintronics applications regardless of any especific edge termination or passivation of the nanoribbons. Density functional…
The nucleation of carbon caps on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. It takes place in a well defined carbon chemical potential range, when a critical…
Photocatalytic nitrogen fixation provides a promising route to produce reactive nitrogen compounds at benign conditions. Titania has been reported as an active photocatalyst for reduction of dinitrogen to ammonia; however there is little…
In this paper, categorization of nanomaterials is examined from four perspectives; context, criteria for success, ensuring measurements are relevant, and the life cycle of a nanomaterial. For each perspective, its relevance to…
We demonstrate that the model of zero-range potentials can be successfully employed for the description of attached electrons in atomic and molecular anions, for example, negatively charged carbon clusters. To illustrate the capability of…
A wide variety of reactions are reported to be dramatically accelerated in aqueous microdroplets, making them a promising platform for environmentally clean chemical synthesis. However to fully utilize the microdroplets for accelerating…
Photocatalytic nitrogen reduction under ambient conditions represents a promising pathway toward sustainable ammonia production. However, the fundamental mechanisms, particularly the role of photogenerated charge carriers and their…
The chemical behavior of water under extreme pressures and temperatures lies at the heart of processes shaping planetary interiors, influences the deep carbon cycle, and underpins innovative high-temperature, high-pressure synthesis of…
The nucleon-nucleon ($NN$) potential is the residual interaction of the strong interaction in the low-energy region and is also the fundamental input to the study of atomic nuclei. Based on the non-perturbative properties of the quantum…
We investigate the bending properties of carbon nanoribbons by combining continuum elasticity theory and tight-binding atomistic simulations. First, we develop a complete analysis of a given bended configuration through continuum mechanics.…
Inclusion of electron-electron interaction is essential in nano-diodes to understand the underlying physical phenomenon and tailor devices accordingly. However, both space charge and exchange-correlation interactions involve electrons at…
The interest of micro and tip-enhanced Raman spectroscopy to analyze nanosized and nanostructured materials, chiefly semiconductors, oxides and pristine or functionalized carbon nanotubes, is reviewed at the light of the contributions to…
New routes for transforming nitrogen into ammonia at ambient conditions would be a milestone toward an energy efficient and economically attractive production route in comparison to the traditional Haber-Bosch process. Recently, the…