We compute the free energy for two rows of localized adsorption sites embedded in a two dimensional one-component plasma with neutralizing background density ρ. The interaction energy between the adsorption sites is repulsive. We also compute the average occupation number of the adsorption sites and compare it to the result for a single row of sites. The exact result indicates that the discreti...

Objective (s): The present study aimed to assess the adsorption of fullerene C24 with Melphalan anticancer agent in a solvent phase (water) at the B3LYP/6-31G (d) theoretical level.Materials and Methods: Initially, the structures of Melphalan and fullerene complexes were optimized in four configurations. Afterwards, IR calculations and molecular orbital analysis were performed. In addition, som...

The adsorption geometry of various gases on top of a C60 monolayer is investigated. The potential energy experienced by an adsorbate atom in the vicinity of a C60 molecule consists of Lennard-Jones interactions integrated over the spherical surface of the molecule. The adsorption potential exhibits strongly attractive sites which lead to a commensurate phase. The next adsorption sites are assum...

Fully relativistic four-component density functional theory with the general gradient approximation calculations have been performed to determine the adsorption energy and position of the superheavy element 112 on a Au surface. Extended cluster as well as embedded cluster calculations were used to simulate the surface which allow for the top, bridge, and hollow adsorption sites without losing t...

Electrical sensitivity of a Boron Nitride Nano Sheet (BNNS) to phosphine (PH3) molecule is studied using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d) level of theory. The adsorption energy (Ead) of phosphine on the surface of the pristine Nanosheet is about -678.96×1019eV. Pristine BNNS is a suitable adsorbent for phosphine and can be u...

Despite their importance in physics and chemistry, the origin and extent of the scaling relations between the energetics of adsorbed species on surfaces remain elusive. We demonstrate here that scalability is not exclusive to adsorbed atoms and their hydrogenated species but rather a general phenomenon between any set of adsorbates bound similarly to the surface. On the example of the near-surf...

We have investigated the adsorption of H2O onto the A and B type steps on an Ag single crystal by temperature programmed desorption. For this study, we have used a curved crystal exposing a continuous range of surface structures ranging from [5(111) × (100)] via (111) to [5(111) × (110)]. LEED and STM studies verify that the curvature of our sample results predominantly from monoatomic steps. T...

He-atom scattering is a well established and valuable tool for investigating surface structure. The correct interpretation of the experimental data requires an accurate description of the He-surface interaction potential. A quantum-mechanical treatment of the interaction potential is presented using the current dominant methodologies for computing ground state energies (Hartree-Fock, local and ...

A major step in the development of (electro)catalysis would be the possibility to estimate accurately the energetics of adsorption processes related to reaction intermediates. Computational chemistry (e.g. using DFT) developed significantly in that direction and allowed the fast prediction of (electro)catalytic activity trends and improved the general understanding of adsorption at electrochemi...