Related papers: Electronic shell structure and chemisorption on go…

The energetics and structures of physisorbed and chemisorbed alkanethiols on Au(111) have been systematically investigated up to 10 carbon atoms using van der Waals (vdW) corrected density functional theory (DFT) calculations. The role of…

Appropriate candidates of the metallic sheet used for the electrodes of diamond semiconductor are investigated using computational approaches based on density functional theory (DFT). For twenty kinds of metallic elements $x$, we modeled a…

The thermodynamics and kinetics of crystallization of nanoparticles, as opposed to bulk phases, may be influenced by surface and size effects. We investigate the importance of such factors in the crystallization process of gold, silver, and…

Intramolecular electron transfer capability of all metal aromatic and anti-aromatic aluminum cluster compounds is studied in terms of density functional theory based global and local reactivity descriptors. This study will provide important…

In order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into the influence of preparation conditions on the dot physical…

Understanding the local structure of water at the interfaces of metallic electrodes is a key problem in aqueous-based electrochemistry. Nevertheless, a realistic simulation of such setup is challenging, particularly when the electrodes are…

Density functional theory (DFT) primarily provides a good description of the electronic structure. Thus, DFT primarily deals with length scales as those of a chemical bond, i.e. 10^-10 meter, and with time scales of the order of atomic…

Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…

Density--functional simulations have been performed on Na$_{55}$, Na$_{92}$ and Na$_{142}$ clusters in order to understand the experimentally observed melting properties [M. Schmidt \textit{et al.}, Nature (London) \textbf{393}, 238…

Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…

We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…

We study the electronic structure and the magnetic correlations of cyanocobalamin ($C_{63}H_{88}CoN_{14}O_{14}P$) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a…

Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…

Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. Remarkably, these are revealed in one and two electron molecular systems if the realm of the nuclear charge is extended to be…

Tight-binding molecular dynamics (TBMD) is used to study the structural and electronic properties of silver clusters. The ground state structures of Ag clusters up to 21 atoms are optimized via TBMD combined with genetic algorithm (GA). The…

The geometric structure of the Rh$_8^+$ cation is investigated using a combination of far-infrared multiple photon dissociation spectroscopy and density functional theory (DFT) calculations. The energetic ordering of the different…

Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…

In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…

Correlation between geometry, electronic structure and magnetism of solids is both intriguing and elusive. This is particularly strongly manifested in small clusters, where a vast number of unusual structures appear. Here, we employ density…

We present an efficient post-processing method for calculating the electronic structure of nanosystems based on the divide-and-conquer approach to density functional theory (DC-DFT), in which a system is divided into subsystems whose…