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Investigating Complex Surface Phenomena Using Density Functional Theory

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Practical Aspects of Computational Chemistry III

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Abstract

Surfaces of some materials exhibit vastly different structure than the bulk-truncated atomic structure due to the reduced surface atomic coordination that leads to surface dangling bonds and/or surface stress. In order to relieve the stress, partial dislocation networks are formed on some surfaces, changing the surface periodicity to tens or hundreds of nanometers. By using Pt(111) and Ag/Ag/Pt(111) surface reconstructions as examples, we demonstrate how such large length scale pattern formation can be investigated using “classical” models parameterized within density functional theory. We then present an example of determining the magnetic state of ultrathin films on semimetallic substrates. It is possible that such magnetic films also get reconstructed due to the mismatch in lattice spacing between the film and the substrate. Although the pattern formation on magnetic films can be studied using similar type of models, determining the magnetic state of such superstructures requires further modeling efforts.

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Acknowledgements

I gratefully acknowledge the financial support from the Research Corporation Cottrell college science award and National Science Foundation CAREER award (DMR-1255584). I wish to acknowledge Shobhana Narasimhan, Barbara Jones, Javier Rodriguez-Laguna, Silvia N. Santalla, and Jesus Cruz for collaborating on these projects.

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Authors and Affiliations

  1. Department of Physics, Boise State University, 1910 University Dr., Boise, ID, USA

    Raghani Pushpa

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  1. Raghani Pushpa
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Correspondence to Raghani Pushpa .

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Editors and Affiliations

  1. Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, Mississippi, USA

    Jerzy Leszczynski

  2. Environmental Laboratory, US Army Engineer Research and Development Center, Vicksburg, Mississippi, USA

    Manoj K. Shukla

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Pushpa, R. (2014). Investigating Complex Surface Phenomena Using Density Functional Theory. In: Leszczynski, J., Shukla, M. (eds) Practical Aspects of Computational Chemistry III. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-7445-7_3

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