Sökning: "Natalia V. Skorodumova"

Hittade 2 avhandlingar innehållade orden Natalia V. Skorodumova.

1. 1. Configurational Thermodynamics of the CeO2-Gd2O3 System : A Combined DFT, Cluster Expansion and Monte Carlo Approach to Bulk and Interfaces

   Författare :Pjotrs A. Žguns; Natalia V. Skorodumova; Andrei V. Ruban; María Verónica Ganduglia-Pirovano; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : In this thesis, we study the configurational thermodynamics of Ce1-xGdxO2-x/2 x ≤ 1 or CGO. We apply a combined Density Functional Theory (DFT), cluster expansion and Monte Carlo (MC) approach in which the configurational energy of CGO is described by means of the Ising-type Hamiltonian. LÄS MER

3. 2. Density Functional Theory Studies of Small Supported Gold Clusters and Related Questions : What a Difference an Atom Makes

   Författare :Martin Amft; Natalia Skorodumova; Olle Eriksson; Hannu Häkkinen; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Gold clusters; CO oxidation; graphene; spin-orbit coupling; van der Waals interactions; thermally excited vibrations; Condensed matter physics; Kondenserade materiens fysik; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Sammanfattning : During the last decades the specific manipulation of matter on the (sub-) nanometer scale, also known as nanoscience, became possible by technologies such as the scanning tunneling microscope. Nanocatalysts, i.e. catalytic active structures of up to a few nanometers in size, belong to this rather new class of materials. LÄS MER