First-principles calculation of Li adatom structures on the Mo(112) surface

Abstract

The formation and structure of the ordered phases of Li atoms adsorbed on the Mo͑112͒ surface are investigated by performing first-principles density-functional calculations. Large inward relaxation for the first atomic interlayer distance of the clean Mo͑112͒ surface is found. The vertical relaxations of the substrate are only little influenced by the adsorbed Li atoms. The magnitude of lateral shifts of atoms along the atomic rows is found to be small and in line with measured values. The energetics of chain structures of Li adatoms for coverages 0.125р⌰р1 monolayer is determined and the p(4ϫ1) and p(2ϫ1) adatom structures are found to be the most favored ones in agreement with experiment. The binding energy of Li atoms decreases with increasing coverage. The calculated work function changes with Li adatom coverage are in good agreement with experiment. The energy barriers for adatom diffusion are determined and the energetics of lateral interactions between adatoms is discussed.

Lithium incorporation into a silica thin film: Scanning tunneling microscopy and density functional theory

“…While Li diffusion perpendicular to the Mo furrows is activated by 0.75 eV, this value drops to 0.09 eV along the ͓111͔ direction. 31 The barrier rises to 0.27 eV in presence of the silica film; however, transient Li diffusion remains possible along the furrows due to the thermal energy of the incoming atoms ͑800 K when leaving the Li dispenser͒. In contrast, hopping between the furrows is inhibited at the experimental conditions.…”

New view of the occupied band structure of Mo(112)

“…The surface charge density of the Mo(112) substrate is a significant factor in the formation of well ordered quasi-one-dimensional structures such as seen for Li/Mo(112) [32,33], Sr/Mo(112) [34][35][36][37], Ba/Mo(112) [38] and Gd/Mo(112) [39], where overlayer systems have, in common, very large lateral distances between the adjacent atomic chains, favorable for the quasi-one-dimensionality [40]. Yet to understand the rich physics of these ordered quasione-dimensional overlayers, the details of the Mo(112) band structure must be understood and thus drives us to re-examine the band structure of Mo(112) in far greater detail than before.…”

Electrostatic charge-charge and dipole-dipole interactions near the surface of a medium with screening non-locality (Review Article)

“…Of course, it cannot be the whole truth, and one should make allowance for other relevant interactions mediated through the solid-state substrate [44]. Various types of such interactions can be called "indirect" in the sense that they include a mediator [40,[45][46][47][48][49][50][51].…”