Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem led to a discussion of properties that the local Kohn-Sham potential has to satisfy in order to correctly describe strongly correlated systems. We derive an analytic expression for the nontrivial form of the Kohn-Sham potential in between the two fragments for the dissociation of a single bond. We show that the numerical calculations for a one-dimensional two-electron model system indeed approach and reach this limit. It is shown that the functional form of the potential is universal, i.e., independent of the details of the two fragments.We acknowledge funding by the Spanish MEC (Grant No. FIS2007-65702-C02-01), “Grupos Consolidados UPV/EHU del Gobierno Vasco” (Grant No. IT-319-07), and the European Community through e-I3 ETSF project (Grant Agreement No. 211956).Peer reviewe

On the Influence of Molecular Linker on Charge Transfer Rate in Hybrid Molecular (Ferrocene)/Silicon Field Effect Memories.

International audienc

On the Influence of Molecular Linker on Charge Transfer Rate in Hybrid Molecular (Ferrocene)/Silicon Field Effect Memories.

International audienc

Study of Ferrocene/Silicon Hybrid Memories: Influence of the Chemical Linkers and Device Thermal Stability.

International audienc

Investigation of Hybrid Molecular/Silicon Memories With Redox-Active Molecules Acting as Storage Media

International audienc

From Atomistic to Device Level Investigation of Hybrid Redox Molecular/Silicon Field-Effect Memory Devices

In this paper, an extensive investigation of hybrid molecular/Si field-effect memories is presented, where redox ferrocene (Fc) molecules play the role of the memory charge storage nodes. Engineering of the organic linkers between Fc and Si is achieved by grafting Fc with different linker lengths. The study shows a clear correlation between results from atomistic computational density functional theory, electrochemical measurements (cyclic voltammetry) and electrical data obtained by a detailed study on capacitors and pseudo-MOS devices. Physical-chemical analyses (atomic force microscopy, high-resolution transmission electron microscopy, and X-ray photoelectron spectroscopy), corroborate the quality of molecular layers on devices

From Atomistic to Device Level Investigation of Hybrid Redox Molecular/Silicon Field-Effect Memory Devices IMW

National audienc