In this highlight we briefly review several of our recent theoretical studies focused on how the interplay between the chemical and the van der Waals interactions determines the bonding mechanism of several chemically functionalized π-conjugated organic molecules on non-magnetic and magnetic surfaces. In particular, we focus on the issue how to tailor the strength of the interaction between suc...

In this letter, pronounced hysteresis loops were observed in single-walled carbon nanotube-based field-effect transistors CNTFETs . The shift in threshold voltage was found to increase with increasing gate voltage sweep ranges. A significant enhancement in the charge storage stability over 14 days was obtained at room temperature after a two-stage hydrogen and air annealing process was applied ...

The physisorption of atomic hydrogen on graphene is investigated quantum mechanically using a semiempirical model for the lattice dynamics. A thermally averaged wave packet propagation describes the motion of the H atoms with respect to the membrane. Two graphene configurations, either supported on a silicone oxide substrate or suspended over a hole in the substrate, are considered. In both cas...

Hexagonally ordered mesoporous silica materials MCM-41 and SBA-15 have been synthesized and loaded with Ag nanoparticles, utilizing both chemical synthesis and ultrashort pulsed laser ablation in liquid. In laser ablation, a silver target, immersed in aqueous suspension of ordered mesoporous silica SBA-15, was irradiated by ultra-short laser pulses to generate silver nanoparticles. For comparis...

Multi-walled carbon nanotubes (CNTs) have been grown in situ on a SiO 2 substrate and used as gas sensors. For this purpose, the voltage response of the CNTs as a function of time has been used to detect H 2 and CO 2 at various concentrations by supplying a constant current to the system. The analysis of both adsorptions and desorptions curves has revealed two different exponential behaviours f...

This study explored the feasibility of using granular ferric hydroxide as adsorbent for the removal of NO3-N. Optimum conditions for NO3-N removal were found to be pH 5.0 and equilibrium time 80min. The equilibrium sorption isotherm was better described by Langmuir sorption isotherm model. The maximum sorption capacity of granular ferric hydroxide was 4.254mg/g at 298K. A comparison of four kin...

We investigate the adsorption process of an organic biomolecule (chitosan) on epoxy-functionalized graphene using ab-initio density functional methods incorporating van-der-waals (vdW) interactions. The role of London dispersion force on the cohesive energy and conformal preference of the molecule is quantitatively elucidated. Functionalizing graphene with epoxy leads to weak hydrogen-bond inte...

Treatments for disease in the central nervous system (CNS) are limited because of difficulties agent penetration through blood-brain barrier, achieving optimal dosing, and mitigating off-target effects. The prospect precision medicine CNS treatment suggests an opportunity therapeutic nanotechnology, which offers tunability adaptability to address specific diseases as well targetability when com...

Calculated energy profiles for the reactions of neutral Nb(2) and Nb(3) metal clusters with CO, D(2), N(2), and O(2) are presented. In each reaction path, both a physisorption energy minimum, where the reactant remains intact, and a chemisorption energy minimum, where the reactant has dissociated, are calculated and linked by saddle points. We calculate branching ratios for the forward (dissoc...