In this research, the interaction of pyrimidine molecule with pristine B12N12 nanocluster is studied in different phases to understand the effect of environment on the electronic properties of the designated adsorption complexes. To this end, the pyrimidine adsorption over B12N12 in the gas phase and water medium is investigated using density functional theory (DFT) at the B97D/6-31+G(d,p) leve...

To investigate non-bonded interaction of Phenanthrene and BN nanostructure, geometric structure of Phenanthrene and B12N12 nano-ring with B3LYP method and 6-31g* basis set are optimized by using ab initio gaussian quantum chemical package. The main purpose of this study was to evaluate changes of electronic properties of aromatic compound in presences Nano ring field. Therefore reactivity and s...

Folded graphene has exhibited novel electrical and mechanical properties unmatched by pristine graphene, which implies that morphology of graphene adds the dimensionality of design space to tailor its properties. However, how to overcome the energy barrier of the folding process to fold the graphene with the specific morphology remains unexplored. Here we propose a programmable chemical functio...

Matrix metalloproteinase 2 (MMP-2) in metastatic cancer tissue, which is associated with a poor prognosis, is a potential target for tumor imaging in vivo. Here, we describe a metastatic cancer cell-targeted protein nanocage. An MMP-2-binding peptide, termed CTT peptide (CTTHWGFTLC), was conjugated to the surface of a naturally occurring heat shock protein nanocage by genetic modification. The ...

A discrete nanocage of core-shell design, in which carboxylic acid groups were tethered to the core and silanol to the shell interior, was found to react with Co2(CO)8 to form and stabilize a Co(I)-CO species. The singular CO stretching band of this new Co species at 1958 cm(-1) and its magnetic susceptibility were consistent with Co(I) compounds. When exposed to O2, it transformed from an EPR ...

Cells routinely compartmentalize enzymes for enhanced efficiency of their metabolic pathways. Here we report a general approach to construct DNA nanocaged enzymes for enhancing catalytic activity and stability. Nanocaged enzymes are realized by self-assembly into DNA nanocages with well-controlled stoichiometry and architecture that enabled a systematic study of the impact of both encapsulation...

In this paper, Exchange and Correlation energies of boron nitride with the formula of B12N12 are calculated by using the DFT methods with STO-3G, 6-31G AND 6-311G basis sets. The optimized structure and electronic properties calculations for the studied molecule have been performed using Gaussian 09 program. A mathematical equation of second grade was exploited for the correlation and exchange ...

We report on the synthesis and characterization of single-crystal caged gold nanorods (CGNRs) which exhibited broadband plasmonic resonances. Redshift of plasmon resonance can be realized by increasing the length, whereas blueshift can be achieved by increasing either the overall width of the cage or the thickness of nanocage walls.

A high-nuclearity metal-cyanide cluster [Mo6Cu14] has been prepared and its photomagnetic properties investigated. The photoswitchable magnetic phenomenon observed is thermally reversible (T≈ 230 K). In the field of photomagnetism, [Mo6Cu14] represents a unique example of a nanocage and the highest nuclearity observed so far.

Ru-TsDPEN confined in the nanocage with an amphiphilic microenvironment can be ten times more active than that with a hydrophobic one in the transfer hydrogenation of acetophenone in HCOONa-H(2)O, which is mainly due to the enhanced diffusion rates of reactants during the catalytic process.