• About
  • Policies
  • What is open access
  • Library
  • Contact
Advanced search
      View Item 
      •   BUIR Home
      • Scholarly Publications
      • Faculty of Science
      • Department of Physics
      • View Item
      •   BUIR Home
      • Scholarly Publications
      • Faculty of Science
      • Department of Physics
      • View Item
      JavaScript is disabled for your browser. Some features of this site may not work without it.

      Energetics and Electronic Structures of Individual Atoms Adsorbed on Carbon Nanotubes

      Thumbnail
      View / Download
      268.6 Kb
      Author(s)
      Durgun, Engin
      Dag, S.
      Çıracı, Salim
      Gülseren, O.
      Date
      2004
      Source Title
      Journal of Physical Chemistry B
      Print ISSN
      1520-6106
      Publisher
      American Chemical Society
      Volume
      108
      Issue
      2
      Pages
      575 - 582
      Language
      English
      Type
      Article
      Item Usage Stats
      205
      views
      208
      downloads
      Abstract
      The adsorption of individual atoms on the semiconducting and metallic single-walled carbon nanotubes (SWNT) has been investigated by using the first principles pseudopotential plane wave method within density functional theory. The stable adsorption geometries and binding energies have been determined for a large number of foreign atoms ranging from alkali and simple metals to the transition metals and group IV elements. We have found that the character of the bonding and associated physical properties strongly depends on the type of adsorbed atoms, in particular, on their valence electron structure. Our results indicate that the properties of SWNTs can be modified by the adsorbed foreign atoms. Although the atoms of good conducting metals, such as Zn, Cu, Ag, and Au, form very weak bonds, transition-metal atoms such as Ti, Sc, Nb, and Ta and group IV elements C and Si are adsorbed with a relatively high binding energy. Owing to the curvature effect, these binding energies are larger than the binding energies of the same atoms on the graphite surface. We have showed that the adatom carbon can form strong and directional bonds between two SWNTs. These connects can be used to produce nanotube networks or grids. Most of the adsorbed transition-metal atoms excluding Ni, Pd, and Pt have a magnetic ground state with a significant magnetic moment. Our results suggest that carbon nanotubes can be functionalized in different ways by their coverage with different atoms, showing interesting applications such as ID nanomagnets or nanoconductors, conducting connects, and so forth.
      Keywords
      Adsorption
      Binding energy
      Chemical bonds
      Electronic structure
      Graphite
      Ground state
      Magnetic moments
      Schottky barrier diodes
      Quasi-continuous coatings
      Valence bands
      Carbon nanotubes
      Permalink
      http://hdl.handle.net/11693/24335
      Collections
      • Department of Physics 2550
      Show full item record

      Browse

      All of BUIRCommunities & CollectionsTitlesAuthorsAdvisorsBy Issue DateKeywordsTypeDepartmentsCoursesThis CollectionTitlesAuthorsAdvisorsBy Issue DateKeywordsTypeDepartmentsCourses

      My Account

      Login

      Statistics

      View Usage StatisticsView Google Analytics Statistics

      Bilkent University

      If you have trouble accessing this page and need to request an alternate format, contact the site administrator. Phone: (312) 290 2976
      © Bilkent University - Library IT

      Contact Us | Send Feedback | Off-Campus Access | Admin | Privacy