Related papers: Electronic shell structure and chemisorption on go…
In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B$_7$Cr$_2$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$…
We have studied the binding energies and electronic structures of metal (Ti, Al, Au) chains adsorbed on single-wall carbon nanotubes (SWNT) using first principles methods. Our calculations have shown that titanium is much more favored…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
Reactivity of Aluminum Clusters has been found to exhibit size sensitive variations. This work is motivated by a recent report1 predicting higher reactivity of melted Aluminum clusters towards the N2 molecule as compared to the non-melted…
Magnetic properties of metals are investigated through electronic structure calculations based on the recently-proposed magnetic-field-containing relativistic tight-binding approximation (MFRTB) method [Phys. Rev. B \textbf{91}, 075122…
The adsorption of ethylene molecule on neutral, anionic and cationic gold clusters consisting of up to 10 atoms has been investigated using density-functional theory. It is demonstrated that C2H4 can be adsorbed on small gold clusters in…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
In this work, a shell model for metal clusters up to 220 valence electrons is used to obtain the fractional occupation probabilities of the electronic orbitals. Then, the calculation of a statistical measure of complexity and the…
The effect of hydrogen adsorption on the magnetic properties of an Fe$_3$ cluster immersed in a Cu(111) surface has been calculated using densifty functional theory and the results used to parametrize an Alexander-Anderson model which takes…
GdN bulk is studied with the local density approximation, on the Hartree-Fock level, and on the level of the hybrid functional B3LYP. A local basis set formalism is used, as implemented in the present CRYSTAL06 release. It is demonstrated…
Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HIOSs). Despite many recent advances in precise experimental…
We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
The existence of macroscopic shell structure of submicron metal clusters is known for several decades. Since the most studies provide theoretical analysis for clusters of spherical shape, the electron density inhomogeneities caused by shell…
Optical properties of core-shell-shell Au@SiO2@Au nanostructures and their solar energy harvesting applications are theoretically investigated using Mie theory and heat transfer equations. The theoretical analysis associated with…
Density functional theory (DFT) is applied to atomic spectra under perturbations of superfluid liquid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the impurity atom, and the electronic DFT is…
Detecting a non-zero electric dipole moment (EDM) in a particle would unambiguously signify physics beyond the Standard Model. A potential pathway towards this is the detection of a nuclear Schiff moment, the magnitude of which is enhanced…