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.
Using a first-principles density functional approach, we investigate the chemisorption mechanism for the interaction of spherosiloxane (H8Si8O12) clusters on Si(100). Our transition state studies reveal that the chemisorption pathway with the lowest activa ...
From a recent calculation of the electronic structure of Ce [Phys. Rev. B 43, 3137 (1991)] Eriksson et al. conclude that the alpha-phase is best described as a delocalized 4f-electron system. We show that the limited experimental evidences provided in supp ...
This thesis is concerned with the theoretical study of the physical characteristics of metallic surfaces. Ab initio quantum calculations are performed to determine the electronic properties of clean elemental metal surfaces, fully accounting for the materi ...
The density functional theory (DFT) is a recognised method for the calculation of electronic properties of materials. As such it can also be used for the calculation of energy loss near edge structures. Some care has to be taken since the DFT is intended f ...
Using density functional calculations in the generalized gradient approximation, the excitation energy for the formation of a threefold coordinated oxygen atom is evaluated. The bistable E-1' defect of alpha-quartz in the neutral charge state is used as a ...
A review discusses the basic concepts of the Car-Parrinello method, some of the recent methodol. extensions, focusing on aspects with potential interest for applications in medicinal chem., and the advantages and limitations of new modeling tools. ...
Pseudopotential calculations within density-functional theory for a few selected solids (Si, GaAs, and Al) are used to assess the validity of two generalized-gradient approximations (GGA's), the one proposed by Becke and Perdew (BP) and the more recent one ...
We add an effective atom-centered nonlocal term to the exchange-correlation potential in order to cure the lack of London dispersion forces in std. d. functional theory. Calibration of this long-range correction is performed using d. functional perturbatio ...
We present a comparative study of the structural properties of three different models for the Si(001)-SiO2 interface. The models are obtained by attaching different crystalline forms of SiO2, such as tridymite and beta-cristobalite, to Si(001). In the case ...
Calculations of the static dielectric response epsilon (infinity) of some simple oxide and mixed transition-metal oxide insulators using the weighted density approximation are reported, including in particular the perovskites KNbO3, KTaO3, and BaTiO3. The ...