Density Functional Theory Study on Electric Field Induced Structure Variations, Binding and Catalytic Properties in Several Low-Dimensional Systems

Authors: Liu, W.; Jiang, Q.

Source: Journal of Computational and Theoretical Nanoscience, Volume 7, Number 11, November 2010 , pp. 2225-2261(37)

Publisher: American Scientific Publishers

Buy & download fulltext article:

OR

Price: $113.00 plus tax (Refund Policy)

Abstract:

Low-dimensional materials show some special physical and chemical behaviors due to their high surface/volume ratio. External fields, which are often met in practical applications, could induce further changes in these materials. In this review, using first-principles density functional theory (DFT) method, electric fields with different orientations and intensities are superimposed into several low-dimensional model materials. Some special application cases are considered, such as hydrogen storage and oxidation reaction, to investigate variations of electronic and atomic structures, binding, and catalytic properties.

Keywords: ELECTRIC FIELD; FIRST-PRINCIPLES CALCULATIONS; LOW-DIMENSIONAL MATERIALS

Document Type: Review Article

DOI: http://dx.doi.org/10.1166/jctn.2010.1606

Publication date: November 1, 2010

More about this publication?
  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
  • Editorial Board
  • Information for Authors
  • Submit a Paper
  • Subscribe to this Title
  • Terms & Conditions
  • ingentaconnect is not responsible for the content or availability of external websites
Related content

Tools

Key

Free Content
Free content
New Content
New content
Open Access Content
Open access content
Subscribed Content
Subscribed content
Free Trial Content
Free trial content

Text size:

A | A | A | A
Share this item with others: These icons link to social bookmarking sites where readers can share and discover new web pages. print icon Print this page