Final Technical Report

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This research consisted of a theoretical investigation of the properties of surface-based nanostructures, having as a main goal the deeper understanding of the atomic-scale mechanisms responsible for the formation and stability of such structures. This understanding will lead to the design of improved systems for applications in diverse areas such as novel electronic devices, sensors, field-effect transistors, substrates with enhanced hydro-phobic (water repelling) or hydro-philic (water absorbing) behavior for coatings of various surfaces used in bioengineering, flexible displays, organic photovoltaics, etc. The research consisted of developing new theoretical methodologies and applying them to a wide range of interesting physical systems. ... continued below

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Kaxiras, Efthimios February 2, 2009.

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Description

This research consisted of a theoretical investigation of the properties of surface-based nanostructures, having as a main goal the deeper understanding of the atomic-scale mechanisms responsible for the formation and stability of such structures. This understanding will lead to the design of improved systems for applications in diverse areas such as novel electronic devices, sensors, field-effect transistors, substrates with enhanced hydro-phobic (water repelling) or hydro-philic (water absorbing) behavior for coatings of various surfaces used in bioengineering, flexible displays, organic photovoltaics, etc. The research consisted of developing new theoretical methodologies and applying them to a wide range of interesting physical systems. Highlights of the new methodologies include techniques for bridging different scales, from the quantum-mechanical electronic level to the meso-scopic level of large molecular structures such as DNA, carbon nanotubes and two-dimensional assemblies of organic molecules. These methodologies were successfully applied to investigate interactions between systems that are large on the atomic scale (reaching the scale of microns in length or milliseconds in time), but still incorporating all the essential elements of the atomic-scale structure. While the research performed here did not address applications directly, the implications of its finding are important in guiding experimental searches and in coming up with novel solutions to important problems. In this sense, the results of this work can be incorporated in the design of many useful applications. Specifically, in addition to elucidating important physical principles on how nano-structures are stabilized on surfaces, we have used our theoretical investigations to make predictions for useful applications in the following fields: a) we proposed new types of nanotubes that can overcome the limitations of the carbon nanotubes whose properties depend sensitively on the structure which cannot be controlled experimentally; b) we showed how carbon nanotubes can be employed in optical determination of the DNA base sequence, an exciting application for ultra-fast DNA sequencing; c) we proposed a nano-structure (titanium dioxide nano-wire) based design for organic photovoltaics using natural dyes, and showed that it will be an efficient system for the absorption of light and the charge transfer from the dye to the wire.

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  • Report No.: DOE/ER/46226-1
  • Grant Number: FG02-05ER46226
  • DOI: 10.2172/946728 | External Link
  • Office of Scientific & Technical Information Report Number: 946728
  • Archival Resource Key: ark:/67531/metadc893106

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • February 2, 2009

Added to The UNT Digital Library

  • Sept. 27, 2016, 1:39 a.m.

Description Last Updated

  • Nov. 7, 2016, 3:36 p.m.

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Kaxiras, Efthimios. Final Technical Report, report, February 2, 2009; United States. (digital.library.unt.edu/ark:/67531/metadc893106/: accessed April 25, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.