Search for dissertations about: "graphane"

Found 4 swedish dissertations containing the word graphane.

  2. 1. Formation stability and electronic structure of surfaces and interfaces from first principles

    Author : Jochen Rohrer; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; band structure; van der Waals interaction; electronic structure; graphane; graphene; atomic structure; growth; thin film; interface; density functional theory; CVD; Alumina; nucleation;

    Abstract : This thesis deals with two closely interwoven aspects of first-principle(density functional theory) materials modeling:(1)~prediction of atomic structure & chemical composition,and (2)~prediction of electronic properties.In the first part, we focus on atomic structure (AS) and chemical composition (CC) of surface and interface systems. READ MORE

  4. 2. Influence of defects and impurities on the properties of 2D materials

    Author : Soumyajyoti Haldar; Biplab Sanyal; Olle Eriksson; Torbjörn Björkman; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; 2D Materials; Defects on 2D materials; Impurities on 2D materials; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : Graphene, the thinnest material with a stable 2D structure, is a potential alternative for silicon-based electronics. However, zero band gap of graphene causes a poor on-off ratio of current thus making it unsuitable for logic operations. This problem prompted scientists to find other suitable 2D materials. READ MORE

  5. 3. Computational Insights on Functional Materials for Clean Energy Storage : Modeling, Structure and Thermodynamics

    Author : Tanveer Hussain; Rajeev Ahuja; Caetano R. Miranda; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Molecular dynamics; Hydrogen storage; Chemisorption; Physisorption; Functionalization; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : The exponential increase in the demands of world’s energy and the devastating effects of current fossil fuels based sources has forced us to reduce our dependence on the current sources as well as finding cleaner, cheaper and renewable alternates. Being abundant, efficient and renewable, hydrogen can be opted as the best possible replacement of the diminishing and harmful fossil fuels. READ MORE

  6. 4. Electronic properties of complex interfaces and nanostructures

    Author : Paulo V. C. Medeiros; Sven Stafström; Gueorgui Gueorguiev; Jonas Björk; Arkady Krasheninnikov; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : This thesis investigates the structural and electronic properties of graphene, polyaromatic hydrocarbon (PAH) molecules, and other carbon-based materials, when interacting with metallic surfaces, as well as under the influence of different types of perturbations. Density functional theory, incorporating van der Waals interactions, has been employed. READ MORE