in this work, we dissect the performance of  two modern perdew-burke-ernzerhof (pbe)-based double-hybrid (dh) density functionals to predict the isotropic and anisotropic polarizabilities of water nanoclusters (h2o)n [n = 2-6]. the considered models include the cubic integrand (ci) and quadratic integrand (qi) functions as well as the spin-opposite-scaled (sos) scheme for perturbative correlati...

Protein-encapsulated gold nanoclusters have shown many advantages over other gold nanocluster systems, including green synthesis, biocompatibility, high water solubility, and the ease of further conjugation. In this article, we systematically investigated the effects of the protein size and amino acid content on the formation and fluorescent properties of gold nanoclusters using four model prot...

We have examined the effect of ordered silver nanocluster substrates on the surface-enhanced Raman spectrum of rhodamine 6G (R6G). Triangular shaped silver nanocluster arrays with order on the approximately 100 mum range were prepared using nanosphere lithography. Direct comparisons of R6G surface-enhanced Raman spectroscopy (SERS) signals between ordered nanocluster regions and amorphous Ag re...

Ultrafast synthesis of a robust Ag-nanocluster metal–organic framework composite with superior photocatalytic performances, even working under continuous flow in the removal emerging contaminants from water.

Using molecular dynamics simulations, we have investigated the effect of embedding nanoclusters of radius 3-7 Å on the dynamical and mechanical properties of 1,4-cispolybutadiene melts. To see the effect of polymer-nanocluster interaction strength on the bulk modulus, the van der Waals interactions (vdW) between the polymer chain and nanocluster have been varied from weak to very stong while ke...

Plasmon-mediated photocatalytic water splitting holds promise for efficient solar energy harvesting. Experimental studies have shown that “hot spots” in an assembly of plasmonic nanoclusters, which is the real case practical applications, are beneficial photocatalysis, but interactions between different nanoclusters difficult to observe by experimental techniques. Theoretical studies, however, ...

Direct visualization of concerted proton tunneling in a water nanocluster Xiangzhi Meng, Jing Guo, Jinbo Peng, Ji Chen, Zhichang Wang, Jun-Ren Shi, Xin-Zheng Li, En-Ge Wang, Ying Jiang International Center for Quantum Materials, School of Physics, Peking University, Beijing 100871, P. R. China School of Physics, Peking University, Beijing 100871, P. R. China Collaborative Innovation Center of Q...

BSA protected gold nanoclusters (Au25) are attracting a great deal of attention due to their unique spectroscopic properties and possible use in biophysical applications. Although there are reports on synthetic strategies, spectroscopy and applications, little is known about their polarization behavior. In this study, we synthesized the BSA protected Au25 nanoclusters and studied their steady s...

The presence of water often gives rise to oxygen adsorption on catalyst surfaces through decomposition of water and the adsorbed oxygen or hydroxide species often occupy important surfaces sites, resulting in a decrease or a total hindrance of other chemical reactions taking place at that site. In this study, we present theoretical investigations of the influence of oxygen adsorption and reduct...