We employ density functional and quantum Monte Carlo calculations to show that significant changes occur in the gap of fully hydrogenated nanoclusters when the surface contains passivants other than hydrogen, in particular atomic oxygen. In the case of oxygen, the gap reduction computed as a function of the nanocluster size provides a consistent interpretation of several recent experiments. Fur...

The thermodynamical stability of free, pristine gold clusters at finite temperature, and of cluster+ligands complexes at finite temperature and in the presence of an atmosphere composed of O2 and CO, is studied employing parallel tempering and ab initio atomistic thermodynamics. We focus on Au13, which displays a significant fluxional behavior: Even at low temperature (100 K) this cluster exhib...

ARTICLE INFO ABSTRACT Keywords: Au Cluster Oxidation Au cluster anions consisting of 2-13 atoms were soft-landed on native-oxide-covered Si wafers. Reaction of soft-landed clusters with an atomic oxygen atmosphere was studied using X-ray photoelectron spec-troscopy (XPS)_ Aus. AU7. and AU 13 turned out to show pronounced inertness for Au-oxide formation. When the samples with deposited Au clust...

Understanding isomerization in nanoparticles at the atomic level is critical to expanding diversity of nanomaterials. In this issue Chem, Xie, Häkkinen, and co-workers describe a new approach realizing reversible isomeric transformation an atomically precise gold nanocluster by engineering intermolecular interactions between cationic surfactants anionic ligands on cluster surface. Isomers, form...

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...

In recent years there has been considerable interest in the structures, energies and thermodynamics of(GaN)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. All calculation of this study is carried outby Gaussian 98. Geometry optimization for (GaN)4 nanocluster are be fulfilled at B3LYP, B1LYPan...

Ras GTPases are lipid-anchored G proteins, which play a fundamental role in cell signaling processes. Electron micrographs of immunogold-labeled Ras have shown that membrane-bound Ras molecules segregate into nanocluster domains. Several models have been developed in attempts to obtain quantitative descriptions of nanocluster formation, but all have relied on assumptions such as a constant, exp...

Investigation of atomically precise Au nanoclusters provides a route to understand the roles of coordination, size, and ligand effects on Au catalysis. Herein, we explored the catalytic behavior of a newly synthesized Au22(L8)6 nanocluster (L = 1,8-bis(diphenylphosphino) octane) with in situ uncoordinated Au sites supported on TiO2, CeO2, and Al2O3. Stability of the supported Au22 nanoclusters ...