Shielding effects of a nanocage can be determined by the field felt by an encapsulated noble gas (NG) atom. Using the polarizability distributions about NG endohedral fullerenes (NGEFs), a new scheme based on the local polarizability of the NG is introduced to detect the shielding effects of fullerenes, using density functional theory calculations and Hirshfeld population analysis. For large ca...

We introduce atomic hydrogen trapped in an octaisobutylsilsesquioxane nanocage (H@iBuT₈) as a new molecular high-precision magnetic field standard for high-field EPR spectroscopy of organic radicals and other systems with signals around g=2. Its solid-state EPR spectrum consists of two 0.2 mT wide lines separated by about 51 mT and centered at g≈2. The isotropic g factor is 2.00294(3) and essen...

In this paper, the possible interactions between cisplatin Cl2H6N2Pt as an anticancer drug and gallium nitride (Ga12N12) nanocage have been investigated using DFT/b3lyp/lanl2dz(d,p) level of theory. Three different orientations were used to mimic adsorbed on Ga12N12. To investigate interaction mechanism two components, adsorption energies thermodynamic parameters, electronic properties such orb...

Controlling the shape of noble metal nanoparticles is a challenging but important task in electrocatalysis. Apart from hollow and nanocage structures, concave are considered new class unconventional electrocatalysts that exhibit superior electrocatalytic properties as compared with those conventional (including convex flat ones). Herein, several facile highly reproducible routes for synthesizin...

Spin engineering is recognized as a promising strategy that modulates the association between d-orbital electrons and oxygenated species, enhances catalytic kinetics. However, few efforts have been made to clarify whether spin could make considerable enhancement for electrocatalytic water oxidation. Herein, we report of nanocage-structured (Co,Ni)Se2/[email protected], showed significant oxygen...