First-principles molecular-dynamics study of metal-supported nanosystems
Graph Chatbot
Chat with Graph Search
Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.
DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.
Tuning of effective band gaps at insulator surfaces by adsorbed molecules is of fundamental interest but also technologically relevant for contact charging induced by adsorbed molecules like hydroxybenzoic acids. Our studies by density functional theory of ...
It is commonly believed that organic molecules are physisorbed on the ideal nonpolar surfaces of wide band gap insulators with limited variation in the electronic properties of the adsorbate molecule. On the basis of first principles calculations within de ...
NMR parameters of Ge-73 and O-17 in vitreous GeO2 and quartz GeO2, including the isotropic shifts, the quadrupole coupling constants C-Q, and the electric-field-gradient asymmetry parameters., are determined through density functional calculations. Clear c ...
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors that pervade many ...
The adsorption of benzoic acid and its OH-substituted derivatives, namely, salicylic acid (SA) and parasalicylic acid on various NaCl surfaces has been investigated by density-functional theory with hybrid exchange-correlation functional. The ideal NaCl (1 ...
We present a detailed study of optical absorption spectra of finite-size structures, using a method based on time-dependent density-functional theory (TDDFT), which involves a self-consistent field for the propagation of the Kohn-Sham wavefunctions in real ...
The determination of band alignments and defect levels is demonstrated for the technologically relevant Si-SiO2-HfO2 gate stack. The proposed scheme, which combines first-principles molecular dynamics for model generation and hybrid density functionals for ...
We present a detailed analysis of the addition-elimination reaction pathways for the gas-phase conversion of molecular hydrogen and methane on FeO(+) to water and methanol, respectively, using first-principles calculations. These two reactions represent pa ...
We use many-body perturbation theory, the state-of-the-art method for band-gap calculations, to compute the band offsets at the Si/SiO2 interface. We examine the adequacy of the usual approximations in this context. We show that (i) the separate treatment ...
We propose to express corrections to the standard approximations of the exchange-correlation functionals in the form of multiatom-centered functionals that can be related to the atoms-in-molecules theory of Bader and a multicenter density expansion. Unlike ...