First principles total energy studies of the adsorption of germane on Ge(001)-c(2×4)

Cocoletzi, Gregorio H.; Hernández, Pedro Hernández; Takeuchi, Noboru

doi:10.1016/j.tsf.2005.04.053

Cited by 7 publications

(3 citation statements)

References 11 publications

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“…Their findings stress the importance of the details of the surface electronic structure for the adsorption mechanism. Expectedly, the same is true for the adsorption of other atoms or molecules, as alkali metals [19] or GeH 4 [20], for instance.…”

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confidence: 88%

Electronic structure of the c(4 x 2) reconstructed Ge(001) surface

Schwingenschloegl,

Schuster

2007

Preprint

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We investigate the electronic structure of the c(4 × 2) reconstructed Ge(001) surface using band structure calculations based on density functional theory and the generalized gradient approximation. In particular, we take into account the details of surface reconstruction by means of well relaxed crystal structures. The surface electronic states are identified and the local density of states is compared to recent data from scanning tunneling spectroscopy. We obtain almost perfect agreement between theory and experiment for both the occupied and unoccupied states, which allows us to clarify the interpretation of the experimental data.

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mentioning

confidence: 88%

Electronic structure of the c(4 x 2) reconstructed Ge(001) surface

Schwingenschloegl,

Schuster

2007

Preprint

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“…Investigation of the dimer formation on the adsorption of In on Ge(001) by means of first principles total energy calculations stresses the importance of very details of the surface electronic states for the adsorption mechanism [116]. The same is expected to be true for the adsorption of other atoms or molecules, like alkali metals [117] or GeH 4 [118], for instance.…”

Section: Self-assemblance Of Pt Nanowires On Ge(001)mentioning

confidence: 99%

Electronic structure calculations for inhomogeneous systems: Interfaces, surfaces, and nanocontacts

Schwingenschlögl

Schuster

2008

Annalen der Physik

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The article gives an introduction into the application of density functional theory (DFT) to inhomogeneous systems. To begin with, we describe the interplay of specific materials at interfaces, resulting in structure relaxation and modifications of the chemical bonding. We address interfaces between YBa2Cu3O7 and a normal metal, in order to quantify the intrinsic interface charge transfer into the superconductor. Moreover, we study the internal interfaces in a V6O13 battery cathode and the effects of ion incorporation during the charging and discharging process. The second part of the article deals with the influence of surfaces on the nearby electronic states. Here, we investigate a LaAlO3/SrTiO3 heterostructure in a thin film geometry. We particularly explain the experimental dependence of the electronic states at the heterointerface on the surface layer thickness. Afterwards, surface relaxations are studied for both the clean Ge(001) surface and for self‐assembled Pt nanowires on Ge(001). In the third part, we turn to atomic and molecular contacts. We compare the properties of prototypical Al nanocontact geometries, aiming at insight into the chemical bonding and the occupation of the atomic orbitals. Finally, the local electronic structure of a benzene‐1,4‐dithiol molecule between two Au electrodes is discussed as an example for a molecular bridge.

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“…Their data stress the importance of the very details of the surface electronic structure for the adsorption mechanism. Expectedly, this likewise applies to the adsorption of other atoms and molecules, such as alkali metals [14] or GeH 4 [15], for instance.…”

Section: Ge Ptmentioning

confidence: 99%

Self-assembled Pt nanowires on Ge(001): Relaxation effects

Schwingenschlögl

Schuster

2007

Europhys. Lett.

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Absorption of Pt on the Ge(001) surface results in stable self-organized Pt nanowires, extending over some hundred nanometers. Based on band structure calculations within density functional theory and the generalized gradient approximation, the structural relaxation of the Ge-Pt surface is investigated. The surface reconstruction pattern obtained agrees well with findings from scanning tunneling microscopy. In particular, strong Pt-Pt dimerization is characteristical for the nanowires. The surface electronic structure is significantly perturbed due to Ge-Pt interaction, which induces remarkable shifts of Ge states towards the Fermi energy. As a consequence, the topmost Ge layers are subject to a metal-insulator transition.

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First principles total energy studies of the adsorption of germane on Ge(001)-c(2×4)

Cited by 7 publications

References 11 publications

Electronic structure of the c(4 x 2) reconstructed Ge(001) surface

Electronic structure of the c(4 x 2) reconstructed Ge(001) surface

Electronic structure calculations for inhomogeneous systems: Interfaces, surfaces, and nanocontacts

Self-assembled Pt nanowires on Ge(001): Relaxation effects

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