Search for dissertations about: "density functional theory platinum"

Showing result 11 - 15 of 17 swedish dissertations containing the words density functional theory platinum.

  2. 11. Atom Dynamics and Diffusion on Surfaces

    Author : Alexander Bogicevic; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : This thesis is a theoretical study of atomic diffusion processes in condensed matter, with particular emphasis on surface diffusion. Oxygen adsorption and diffusion on the (111) surface of platinum is studied using a first-principles pseudopotential plane-wave approach based on density functional theory, with local (LDA) and semi-local functionals (GGA) for the exchange-correlation energy. READ MORE

  4. 12. Luminescence properties of flexible conjugated dyes

    Author : Jonas Sjöqvist; Patrick Norman; Mikael Lindgren; Jacob Kongsted; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; force field; molecular dynamics; linear absorption; QM MM; absorption spectrum; emission spectrum; water solvation; stokes shift;

    Abstract : In this licentiate thesis the luminescence properties of two flexible conjugated dyes have been studied. The first, Pt1, is a platinum(II) acetylide chromophore used in optical power limiting materials. READ MORE

  5. 13. Theoretical Studies of Raman Scattering

    Author : Abdelsalam Mohammed; Hans Ågren; Luciano Frediani; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi;

    Abstract : Different theoretical approaches have been presented in this thesis to study the Raman scattering effect. The first one is response theory applied up to third order of polarization, where the determination of α, β and γ is used to calculate linear Raman scattering (resonance Raman scattering (RRS) and normal Raman scattering (NRS)), hyper Raman scattering (HRS) and coherent anti-Stokes Raman scattering (CARS), respectively. READ MORE

  6. 14. Molecular Dynamics Studies of Low-Energy Atom Impact Phenomena on Metal Surfaces during Crystal Growth

    Author : Dragan Adamovic; Peter Münger; Thomas Michely; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Molecular dynamics simulations; Low energy Ion irradiation; Atomistic processes; Thin film growth; Physics; Fysik;

    Abstract : It is a well-known fact in the materials science community that the use of low-energy atom impacts during thin film deposition is an effective tool for altering the growth behavior and for increasing the crystallinity of the films. However, the manner in which the incident atoms affect the growth kinetics and surface morphology is quite complicated and still not fully understood. READ MORE

  7. 15. Low temperature CO oxidation: Effects of support, composition and structure

    Author : Noemi Bosio; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : Carbon monoxide is a tasteless, colorless and in-odorous toxic gas, which is formed during incomplete combustion. Due to its toxicity, efficient methods for CO oxidation to CO2 are required. READ MORE