A functionalised fullerene incorporating a double-chelating group binds transition metal cations and acts as an effective vehicle for delivering metals into carbon nanotubes.

What are the differences between eliminations of early and late transition metals? DFT mechanistic insights into the titanium-catalyzed synthesis of pyrroles from alkynes and diazenes

A theoretical study of neural networks modeling, based on the tight binding approach, is proposed in this study. The aim of the present contribution is to establish a network topology to compute the binding energy parameters of transition metals. However, because of the different types of crystallization fcc, bcc, hcp, and sc of transition metals, neural network topology determination cannot be...

Adhesion and friction between metallic materials are of importance to many dynamic mechanical systems, particularly to those at nanoor micro-scales. Under light loads, friction is mainly dependent on the adhesion between two surfaces in contact, to which valence electrons have the predominant contribution. However, the correlation between the electronic behavior and adhesion as well as friction...

Transition metal (Co, Ni, Ru, Rh, Pd and Pt) doped Cu(111) models are selected to examine the effects of transition metals on Cu surface for ethanol synthesis from acetic acid hydrogenation using density functional theory (DFT) calculations. On these surfaces, the adsorption of the main intermediates and reaction barriers of key elementary steps are investigated. The calculation results indicat...

Increased levels of transition metals like Fe, Ni, Cr, Hg and Pb are related to free radical generation, lipid peroxidation, DNA strand breaks and tumor growth in cellular systems. In order to evaluate the correlation to malignant growth in humans we investigated the accumulation of heavy metals in 8 healthy and 20 breast cancer biopsies by means of a standardized AAS methodology. A highly sign...

We present a theoretical approach for understanding the stability of simple metal nanowires, in particular monovalent metals such as the alkalis and noble metals. Their cross sections are of order one nanometer so that small perturbations from external (usually thermal) noise can cause large geometrical deformations. The nanowire lifetime is defined as the time required for making a transition ...