The structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more stable than the empty Au14-cage, with a triplet ground electronic state for U@Au14. Analysis of the electronic structure shows that the two frontier single-occupied molecular orbital electrons of U@Au14 mainly origin...

the density of state and the natural bond orbital calculations were carried out to study theoxidation of co on au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. chemisorption of o2 and co on the nano cluster led to change in energy,density of state and its thermodynamic properties. we calculated the energy band gap between thehighest occupied...

The Density of State and the Natural Bond Orbital calculations were carried out to study theoxidation of CO on Au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. Chemisorption of O2 and CO on the nano cluster led to change in energy,density of state and its thermodynamic properties. We calculated the energy band gap between thehighest occupied...

Density functional theory calculations have been performed to study the experimentally synthesized Au30S(SR)18 and two related Au30(SR)18 and Au30S2(SR)18 clusters. The patterns of thiolate ligands on the gold cores for the three thiolate-protected Au30 nanoclusters are on the basis of the "divide and protect" concept. A novel extended protecting motif with u3-S, S(Au2(SR)2)2AuSR, is discovered...

Nanoclusterzymes In article numbered 2207936, Man-Bo Li, Yan Zhao, Zhikun Wu, and co-workers synthesize a novel atomically precise Au14 nanoclusterzyme, which can activate O2 to O2•− under visible light leads the blue color of 3,3′,5,5′-tetramethylbenzidine (TMB). With addition acetylcholinesterase (AChE), (Au14 + TMB) solution disappears, but further organophosphorus pesticides (OPs) recover c...

Shell-core structure of ZnSe nano crystalline cluster is used for marking glucose molecules in this paper. Fluorescent detection is successfully realized in microchannels. Mercaptoacetic acid is used for packing ZnSe nano crystalline cluster, which is dissolved in the water. Carboxyl of mercaptoacetic is used for connecting glucose molecule, and mixture solution of glucose molecule marked with ...

In this study, we used a 30 keV argon cluster ion beam bombardment to investigate the dynamic processes during nano-ripple formation on gold surfaces. Atomic force microscope analysis shows that the gold surface has maximum roughness at an incident angle of 60° from the surface normal; moreover, at this angle, and for an applied fluence of 3 × 1016 clusters/cm², the aspect ratio of the nano-rip...

The nano-domain, with short-range ordered structure, has been widely observed in rare-earth-doped ceria. Atomistic simulation has been employed to investigate the ordering structure of the nano-domain, as a result of aggregation and segregation of dopant cations and the associated oxygen vacancies in gadolinium-doped ceria. It is found that the binding energy of defect cluster increases as a fu...