Quantum mechanical studies of large metal, metal oxide, and metal chalcogenide nanoparticles and clusters

A Fernando, KLDM Weerawardene… - Chemical …, 2015 - ACS Publications
Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …

Relativistic effects in chemistry: more common than you thought

P Pyykkö - Annual review of physical chemistry, 2012 - annualreviews.org
Relativistic effects can strongly influence the chemical and physical properties of heavy
elements and their compounds. This influence has been noted in inorganic chemistry …

CO Oxidation Mechanism on CeO2-Supported Au Nanoparticles

HY Kim, HM Lee, G Henkelman - Journal of the American …, 2012 - ACS Publications
Density functional theory was used to study the CO oxidation catalytic activity of CeO2-
supported Au nanoparticles (NPs). Experimental observations on CeO2 show that the …

Theoretical studies of plasmonics using electronic structure methods

SM Morton, DW Silverstein, L Jensen - Chemical reviews, 2011 - ACS Publications
There has been a great interest in understanding the interactions between light and noble
metal nanoparticles ever since Michael Faraday's study of the ruby-red color of colloidal …

Structures of Neutral Au7, Au19, and Au20 Clusters in the Gas Phase

P Gruene, DM Rayner, B Redlich, AFG van der Meer… - Science, 2008 - science.org
The catalytic properties of gold nanoparticles are determined by their electronic and
geometric structures. We revealed the geometries of several small neutral gold clusters in …

Stabilized gold clusters: from isolation toward controlled synthesis

P Maity, S Xie, M Yamauchi, T Tsukuda - Nanoscale, 2012 - pubs.rsc.org
Bare metal clusters with fewer than∼ 100 atoms exhibit intrinsically unique and size-specific
properties, making them promising functional units or building blocks for novel materials. To …

Coinage metal clusters: From superatom chemistry to genetic materials

B Yin, Z Luo - Coordination Chemistry Reviews, 2021 - Elsevier
Building metal materials with well-defined components and the monomer-genetic property is
one of the foremost challenges in chemistry and materials science. In recent years, metal …

Optically active metal nanoparticles

C Noguez, IL Garzón - Chemical Society Reviews, 2009 - pubs.rsc.org
Optical activity and its relation with chiral metal nanoparticles are revised in this tutorial
review. The experimental evidence as well as the different mechanisms to explain the …

Investigating the structural evolution of thiolate protected gold clusters from first-principles

Y Pei, XC Zeng - Nanoscale, 2012 - pubs.rsc.org
Unlike bulk materials, the physicochemical properties of nano-sized metal clusters can be
strongly dependent on their atomic structure and size. Over the past two decades, major …

CO Self-Promoting Oxidation on Nanosized Gold Clusters: Triangular Au3 Active Site and CO Induced O–O Scission

C Liu, Y Tan, S Lin, H Li, X Wu, L Li, Y Pei… - Journal of the …, 2013 - ACS Publications
We have systematically studied the CO oxidation on various nanosized gold clusters with
sizes ranging from 0.3 to 0.8 nm on the basis of density functional theory (DFT) calculations …