Highlights with ‘nanoscience’

Structural and electronic properties of uranium-encapsulated Au14

Gold nanoclusters have a good biocompatibility and low cytotoxicity. Encapsulated metal atoms can stabilize gold nanoclusters as well as change chemical and physical properties with respect to hollow clusters. Based on a typical Au14-cage structure, Prof. Wang...

Reactive cluster model of metallic glasses

Metallic glasses are still poorly understood, especially the lack of long-range order. In a bottom-up approach, researchers from the Colorado School of Mines have studied the chemical interactions between clusters underlying the acrystalline behavior of...

Oriented Attachment of TiO2 Nanocrystals

The growth of TiO2 nano-particles has been studied with reactive molecular dynamics (ReaxFF) by researchers from Penn State. While in vacuum the particles aggregate in the orientation of approach, in aqueous phase the nanocrystals have...

A 120 atom tetrahedral silver cluster modeled with ADF

Professor Christine Aikens of Kansas State University and Professor George Schatz of Northwestern University and their co-workers have collaborated on a number of works exploring the electronic spectroscopy of metal nanoparticles with time dependent density...

A coupled TDDFT – atomistic electrodynamics model to study excitations in adsorbate-nanoparticle systems

Morton and Jensen from Penn State have developed a frequency-dependent QM/MM method, the discrete interaction model/quantum mechanics (DIM/QM) model, with which optical properties of molecules adsorbed on surfaces of nanoparticles can be studied. The response...

Recent advances in Frozen-Density Embedding: State-Selective Excitations, Charge Transfer, Spin Densities

ADF developer Johannes Neugebauer and his co-workers have showcased new methodologies within the Frozen-Density Embedding (FDE) framework. With FDE, much larger systems can be studied than with traditional DFT. Furthermore, as densities can be localized...

Characterization of an Atom-Precise Bimetallic Nanocluster

For the first time a bimetallic cluster with a noble metal and a first-row transition metal has been synthesized. The nanocluster was characterized by a joint experimental (ESI-MS) and theoretical (DFT) study. DFT calculations identified...