Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters

Abstract

Reddy et al. performed calculations of equilibrium geometries, binding energies, ionization potentials, and magnetic

Transformation Chemistry of Gold Nanoclusters: From One Stable Size to Another

“…The X-ray crystal structure shows that the exchanged thiolate positions were on the two poles of the 5-fold symmetric dodecahedral kernel, which are the most accessible sites on the Au 102 nanocluster. A similar ligand exchange reaction was also performed on the Au 25 (PET) 18 by the same group, and the partially ligand-exchanged product Au 25 (PET) 16 (p-BBT) 2 was successfully crystallized. 44 It is worth noting that the mixedligand shelled nanoclusters could also be synthesized via direct reduction of gold salts in the presence of multiple types of ligands.…”

“…The enantiomers were separated by chiral-HPLC. 60 Transformation of Au 25 (PET) 18 to Au 20 (TBBT) 16 . Interestingly, the Au 25 (PET) 18 nanocluster can also be transformed to a Au 20 (TBBT) 16 nanocluster via ligand exchange.…”

DFT study of molecular hydrogen interaction with photoexcited TiO2 surface: Nanocluster model

“…Dissociative photoadsorption of hydrogen molecule on the triplet Ti 8 A c c e p t e d M a n u s c r i p t 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 on Ti18 atom irrespective of the terminal oxygen atom involved in hydrogenation that leads to similar values of Ti18 O13 and Ti18 O23 g-tensors. On the other hand, EPR measurements of paramagnetic TiO 2 species usually produce signals of two types.…”

“…A number of TiO 2 molecular clusters of various sizes and topologies are reported [8]. The particular choice of Ti 8 O 16 molecular cluster made in present study is not only due to its size yet a satisfactory description of "dark" reactions of TiO 2 with atomic and molecular hydrogen [9], molecular oxygen O 2 [10], oxygen vacancy formation in TiO 2 and modeling of NO interaction with CO on TiO 2 surface [11].…”

First principles study of electronic structure for cubane-like and ring-shaped structures of M4O4, M4S4 clusters (M = Mn, Fe, Co, Ni, Cu)

“…1,2 Such fullerene-like or graphene-like structures have also been synthesized recently using nanoparticles of transition metal (TM) oxides or TM dichalcogenide compounds. [3][4][5][6][7][8] Note that bulk TM oxides have already been studied extensively because of their wide range of applications from catalysis, organometallic, surface science to high temperature superconductivity, magnetic materials and so on. Furthermore, the TM oxides and chalcogenides being of semiconducting type in general, also lead to some obvious applications in sensors, electronics and solar cells.…”