Struktura tankih slojeva srebra na (111) površini paladija

We have performed ab initio density functional calculations of thin Ag films on the Pd(111) surface. We have calculated the structural properties and the electronic bands of the Ag/Pd systems. There is a band gap in the electronic density of states around the centre of the two-dimensional Brillouin zone of the Pd(111) surface, which makes possible the formation of localised states in the adsorbed silver films. We find that quantum-well states may form at binding energies around 4 eV.Upotrebom teorije funkcionala gustoće napravili smo ab initio račun za tanke slojeve srebra na (111) površini paladija. Odredili smo strukturna svojstva te elektronske vrpce za Ag/Pd sistem. Postojanje energetskog procijepa u elektronskoj gustoći stanja oko centra dvodimenzijske Brillouinove zone (111) površine paladija omogućava stvaranje lokaliziranih stanja u adsorbiranim slojevima srebra. Našli smo da stanja kvantnih jama mogu nastati na energijama vezanja od oko 4 eV

Struktura tankih slojeva srebra na (111) površini paladija

We have performed ab initio density functional calculations of thin Ag films on the Pd(111) surface. We have calculated the structural properties and the electronic bands of the Ag/Pd systems. There is a band gap in the electronic density of states around the centre of the two-dimensional Brillouin zone of the Pd(111) surface, which makes possible the formation of localised states in the adsorbed silver films. We find that quantum-well states may form at binding energies around 4 eV.Upotrebom teorije funkcionala gustoće napravili smo ab initio račun za tanke slojeve srebra na (111) površini paladija. Odredili smo strukturna svojstva te elektronske vrpce za Ag/Pd sistem. Postojanje energetskog procijepa u elektronskoj gustoći stanja oko centra dvodimenzijske Brillouinove zone (111) površine paladija omogućava stvaranje lokaliziranih stanja u adsorbiranim slojevima srebra. Našli smo da stanja kvantnih jama mogu nastati na energijama vezanja od oko 4 eV

Epitope Mapping of Macrolide Antibiotics to Bovine Serum Albumin by Saturation Transfer Difference NMR Spectroscopy

Saturation transfer difference NMR spectroscopy was employed to characterize epitopes of macrolide antibiotics, azithromycin, oleandomycin and telithromycin binding to bovine serum albumin. The structural parts of azithromycin and oleandomycin in intimate contact with bovine serum albumin were found to be similar while those of telithromycin showed similarities but also some differences. The latter were mostly due to different structural elements of antibiotics that interact with the protein, especially the alkyl-heteroaryl side chain in telithromycin and cladinose and desosamine sugars in azithromycin and oleandomycin. The epitope maps as determined in this study can contribute to better understanding of the overall bioactivity of macrolides

Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic Molecules C6H6, C5NH5, and C4N2H4 on the Cu(110) Surface

We perform first-principles calculations aimed at investigating the role of a heteroatom such as N in the chemical and long-range van der Waals (vdW) interactions for a flat adsorption of several-conjugated molecules on the Cu(110) surface. Our study reveals that the alignment of the molecular orbitals at the adsorbate-substrate interface depends on the number of heteroatoms. As a direct consequence, the molecule-surface vdW interactions involve not only pi-like orbitals which are perpendicular to the molecular plane but also sigma-like orbitals delocalized in the molecular plane