Related papers: Complexes of DNA Bases and Small Gold Clusters
Using calculations from first principles, we herein consider the bond made between thiolat e with a range of different Au clusters, with a particular focus on the spin moments inv olved in each case. For odd number of gold atoms, the…
The magnetic coupling between doped Mn atoms in clusters as well as crystals of GaN has been studied from first principles using molecular orbital theory for clusters and linearized muffin tin orbitals-tight binding formulation (LMTO-TB)…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
We present a model for structure formation, melting, and optical properties of gold/DNA nanocomposites. These composites consist of a collection of gold nanoparticles (of radius 50 nm or less) which are bound together by links made up of…
The magnetic state and magnetic coupling of individual atoms in nanoscale structures relies on a delicate balance between different interactions with the atomic-scale surrounding. Using scanning tunneling microscopy, we resolve the…
Gold nanoparticles (AuNPs) play an important role in fundamental research and development due to their versatile applications and biocompatibility. This study addresses the aging of three AuNP suspensions after the addition of various…
We study electrostatic interaction between molecules of the DNA in which a number of phosphate groups of the sugar-phosphate backbone are exchanged for the pyrophosphate ones. We employ a model in which the DNA is considered as a…
The equilibrium statistical properties of DNA denaturation bubbles are examined in detail within the framework of the Peyrard-Bishop-Dauxois model. Bubble formation in homogeneous DNA is found to depend crucially on the presence of…
DNAs charge transfer and self-assembly characteristics have made it a hallmark of molecular electronics for the past two decades. A fast and efficient charge transfer mechanism with programmable properties using DNA nanostructures is…
Here we show results of first-principles investigations aiming at tuning and controlling the catalytic activity of gold nanoclusters through the design of the underlying support. We show that gold clusters adsorbed on a very thin (2 layers)…
This study aimed to investigate the antitumor effect of ultrasmall gold nanoparticles (AuNPs), around 3 nm, stabilized by the anionic polysaccharide gum arabic (GA-AuNPs). The focus was downregulation of cancer hallmarks of aggressive…
We model the electron clouds of nucleic acids in DNA as a chain of coupled quantum harmonic oscillators with dipole-dipole interaction between nearest neighbours resulting in a van der Waals type bonding. Crucial parameters in our model are…
We present results of density-functional calculations on the magnetic properties of Cr, Mn, Fe and Co nano-clusters (1 to 9 atoms large) supported on Cu(001) and Cu(111). The inter-atomic exchange coupling is found to depend on competing…
We present a theoretical study of electron transport through a molecule connected to two metallic nanocontacts. The system investigated is 1,4 benzene-dithiolate (BDT) chemically bonded to two Au contacts. The surface chemistry is modeled…
We present direct evidence for a reversible phase transition of DNA-linked colloidal gold assemblies. Transmission electron microscopy and optical absorption spectroscopy are used to monitor the colloidal gold phase transition, whose…
Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recently, synthesis and electronic properties of "nanoalloy"…
Electrical resistivity in good metals, particularly noble metals such as gold (Au), silver (Ag), or copper, increases linearly with temperature ($T$) for $T > \Theta_{\mathrm{D}}$, where $\Theta_{\mathrm{D}}$ is the Debye temperature. This…
We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…
Hydrogen bonding between nucleobases produces diverse DNA structural motifs, including canonical duplexes, guanine (G) quadruplexes and cytosine (C) i-motifs. Incorporating metal-mediated base pairs into nucleic acid structures can…
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…