We report the synthesis of a Au44(SR)28 nanocluster (SR = 4-tert-butylbenzenethiolate). Based on the structural rules learned from the known Au28(SR)20 and Au36(SR)24 structures, we propose a plausible structure for Au44(SR)28, which is predicted to comprise a six-interpenetrating cuboctahedral Au36 kernel protected by four dimeric staples and sixteen bridging thiolates, i.e. Au36[Au2(SR)3]4(SR...

Interlayer exchange coupling in ordered Fe nanocluster arrays grown on Al2O3/Ni3Al(111) S. Vlaic,1,* L. Gragnaniello,1,† S. Rusponi,1 A. Cavallin,1,‡ F. Donati,1 Q. Dubout,1 C. Piamonteze,2 J. Dreiser,2 F. Nolting,2 and H. Brune1,§ 1Institute of Condensed Matter Physics, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland 2Swiss Light Source, Paul Scherrer Institut, CH-5232 ...

Two Pt-H vibrational bands at 1679 cm(-1) and 1392 cm(-1) observed with 13-atom Pt clusters supported in LTL zeolite by Fourier Transform Infrared (FTIR) spectroscopy confirms that H atoms bridge two Pt atoms across the edges of the metal cluster. An additional broad absorption band centred near 2200 cm(-1) which exhibits some substructure is assigned to low energy electronic excitations across...

The structural and electronic properties of pure nitrogen-doped TiO2 nanoclusters are investigated using density functional theory with vibrational modes. We performed numerical simulation two methods based on theories at the Quantum Espresso/PBE Gaussian/B3LYP/631G (d) levels. a single (TiO2)n nanocluster also computed in this study. In both cases, interstitial substitutional Nitrogen doping a...

Tertiary chiral nanostructures have been created by assembling chiroptical superatoms of [Au7Ag6Cu2(S- or R-BINAP)3(SCH2Ph)6]+ (BINAP=2,2′-bis(diphenylphosphino)-1,1′-binaphthyl). Both metal framework (primary structure) and surface ligands (secondary) the nanocluster display perfect mirror symmetry. C−H⋅⋅⋅F hydrogen bonding between clusters SbF6− counterions direct formation left- right-handed...

The structural, electronic, and optical properties of the protected Au clusters with icosahedral (Ih) face-centered cubic (FCC)-like Au13 cores were studied to understand origin difference in gaps these clusters. It has been demonstrated that choice density functionals does not qualitatively affect Au23 Au25 Ih FCC cores. states, molecular orbitals, natural charges analyzed detail using B3LYP f...