DFT Insights into the Variety in the Coordination Modes of the Equatorial Halides in [Au Ag (PR ) X ] (X=Cl/Br) Clusters.

The bonding character within metal nanoclusters represents an intriguing topic, shedding light on the inherent driving force for the packing preference in nanomaterials. Herein, density functional theory (DFT) calculations were conducted to investigate the correlation of the series of isomeric [Au Ag (PR ) X ] (X=Cl/Br) clusters, which are mainly differentiated by the coordination mode of the equatorial halides (μ -, μ - and μ -) in the rod-like, bi-icosahedral framework. The theoretical simulation corroborates the variety in the configuration of the Au Ag clusters and elucidates the fast isomerization kinetics among the different configurations.

Core Charge Density Dominated Size-Conversion from Au P to Au P Cl.

The stimulus-response of metal nanoclusters is crucial to their applications in catalysis and bio-clinics, etc. However, its mechanistic origin has not been well studied. Herein, the mechanism of the Au PPh Cl-induced size-conversion from [Au (DPPP) ] to [Au (DPPP) Cl ] (DPPP is short for 1,3-bis(diphenylphosphino)propane) is theoretically investigated with density functional theory (DFT) calculations.

The Structure-Property Correlations in the Isomerism of Au (SR) Nanoclusters by Density Functional Theory Study.

Isomerism of atomically precise noble metal nanoclusters provides an excellent platform to investigate the structure-property correlations of metal nanomaterials. In this study, we performed density functional theory (DFT) and time-dependent (TD-DFT) calculations on two Au (SR) nanoclusters, one with a hexagonal closed packed core (denoted as Au ), and the other one with a face-centered cubic core (denoted as Au ). The structural and electronic analysis on the typical Au-Au and Au-S bond distances, bond orders, composition of the frontier orbitals and the origin of optical absorptions shed light on the inherent correlations between these two clusters.

The Structure of a AuCu Bimetal Nanocluster and Its Strong Emission.

Herein, a Au-Cu bimetal nanocluster (bi-MNC) with strong emission (13.2% quantum yield) was synthesized and structurally determined. Its structure features a sandwich construction: a ring-like AuCu kernel is caught in the middle of the two "hat-like" (CuSPNC) motifs with four Br atoms, resulting in a formula of [AuCu(dppy)(TBBT)Br] (dppy = PPhPy, TBBT = SPh- t-Bu).

The Ligand-Exchange Reactions of Rod-Like Au M (M=Au, Ag, Cu, Pd, Pt) Nanoclusters with Cysteine - A Density Functional Theory Study.

The atomic precision of ultrasmall noble-metal nanoclusters (NMNs) is fundamental for elucidating structure-property relationships and probing their practical applications. So far, the atomic structure of NMNs protected by organic ligands has been widely elucidated, whereas the precise atomic structure of NMNs protected by water-soluble ligands (such as peptides and nucleic acid), has been rarely reported. With the concept of "precision to precision", density functional theory (DFT) calculations were performed to probe the thermodynamic plausibility and inherent determinants for synthesizing atomically precise, water-soluble NMNs via the framework-maintained two-phase ligand-exchange method.

X-ray crystal structure and doping mechanism of bimetallic nanocluster AuCu(m-MBT) (x = 1-3).

A novel AuCu(m-MBT) (x = 1-3, m-MBT = 3-methylbenzenethiolate) nanocluster has been prepared. According to the X-ray single crystal diffractometer, the structure of AuCu(m-MBT) is similar to that of Au(SPhBu). The AuCu(m-MBT) nanocluster contains a face-centered cubic (FCC) M core, which is protected by 4 MS (M = Au/Cu) staple motifs and 12 bridging SR ligands.