Sökning: "embedded-cluster"

Hittade 3 avhandlingar innehållade ordet embedded-cluster.

  1. 1. Combined Molecular Dynamics and Embedded-Cluster Calculations in Metal Oxide Surface Chemistry

    Författare :Björn Herschend; Kersti Hermansson; Micael Baudin; Joachim Sauer; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; embedded-cluster; ab initio; molecular dynamics; metal oxide; ceria; magnesium oxide; adsorption; surface defect; Oorganisk kemi; Inorganic chemistry; Oorganisk kemi;

    Sammanfattning : The development and improvement of the functionality of metal oxides in heterogeneous catalysis and other surface chemical processes can greatly benefit from an atomic-level understanding of the surface chemistry. Atomistic calculations such as quantum mechanical (QM) calculations and molecular dynamics (MD) simulations can provide highly detailed information about the atomic and electronic structure, and constitute valuable complements to experimental surface science techniques. LÄS MER

  2. 2. Physisorption of CO and N2O on ceria surfaces

    Författare :Carsten Müller; Kersti Hermansson; Konstantin Neyman; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; ceria; carbon monoxide; nitrous oxide; embedded cluster; physisorption; method of increments; CCSD T ; vibrational frequencies; Quantum chemistry; Kvantkemi; Quantum Chemistry; kvantkemi;

    Sammanfattning : Physisorption of CO and N2O on surfaces of ceria (CeO2) was investigated by means of high-level quantum-mechanical embedded cluster calculations. Both systems have high relevance in the field of environmental chemistry and heterogeneous catalysis. LÄS MER

  3. 3. Materials Engineering Using Density Functional Theory

    Författare :Adrian Taga; KTH; []
    Nyckelord :condensed matter; electricity and magnetism;

    Sammanfattning : This doctoral thesis presents density functionalcalculations applied in several domains of interest in solidstate physics and materials science. Non-collinear magnetismhas been studied both in an artificial multi-layer structure,which could have technological relevance as a magnetic sensordevice, and as excitations in 3d ferromagnets. LÄS MER