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. The Cu dopants could possibly occupy 14 sites (six in the sub-surface and eight in the staple motifs). Spectral monitoring indicates that the number of Cu dopants sequentially increased on increasing the amount of Cu precursors (relative to a Au control). Meanwhile, DFT calculations imply that the maximum doping number of Cu is 3, and doping occurs preferentially at the staple sites and sub-surface sites (instead of the centre of the core). Because the atomic orbital of the peripheral locations hardly contributes to the frontier molecular orbitals, the UV-vis of the AuCu alloy is almost the same as that of its homometallic Au counterpart.
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 Au 7 Cu 6 kernel is caught in the middle of the two "hat-like" (CuSPNC) 3 motifs with four Br atoms, resulting in a formula of [Au 7 Cu 12 (dppy) 6 (TBBT) 6 Br 4 ] 3+ (dppy = PPh 2 Py, TBBT = SPh-t-Bu). Interestingly, structural analysis shows that the bonding (N−Cu and μ 3 S−Cu 3 ) is the key factor to endow this bi-MNC with strong emission by locking the intramolecular motion of surface structure, and destroying the intramolecular π•••π interactions is designed to boost emission (19.2% vs 13.2%). Furthermore, the structure−luminescence relationship is further explored by theoretical calculation. This work will provide new idea and strategy to prepare bi-MNCs with strong emission.
The crystal structure of formaldehyde was determined at 15 K by neutron powder profile measurements. The space group is P421c, D24d, with eight molecules per unit cell. These molecules are arranged in four-member squares with strong C--O bonds linking members of a square. There are no very short bonds between the squares so the 'intersquare' bonding is through van der Waals and eelectrostatic forces.
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 Au21(SR)15 nanoclusters, one with a hexagonal closed packed core (denoted as Au21hcp), and the other one with a face‐centered cubic core (denoted as Au21fcc). 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.
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