44 2033180199
All submissions of the EM system will be redirected to Online Manuscript Submission System. Authors are requested to submit articles directly to Online Manuscript Submission System of respective journal.
Journal of Materials Engineering and Applications

Sign up for email alert when new content gets added: Sign up

Electronic structure of carbon nanotubes interacting with Cu and Li atoms

Author(s): Zavodinsky VG* and Kuz’menko AP

The density functional theory within the Kohn-Sham approach, the pseudopotential method, and sets of plane waves are using to compare the electronic structures of single-wall carbon nanotubes (SWCNT) interacting with Cu and Li atoms. It has been found that neutral Cu+SWCNT and Li +SWCNT systems (armchair or zigzag) possess the metallic electronic states near the Fermi level. The charged (either negative or positive) Cu +SWCNT and Li+SWCNT armchair systems also have the metallic-like electronic structure. However the charged Cu+SWCNT and Li+SWCNT zigzag systems have energy gaps at the Fermi region; and the negative charged systems are more favorable energetically than the positive charged systems. The Cu-zigzag system has the gap of 1.2 eV; and the gap of the Li-zigzag is 1.7 eV. As the energy gap at the level of Fermi prevents leaving of a charge from the charged Cu+SWCNT and Li+SWCNT systems, the systems can work as negative electrodes for the power accumulator. Thus, the electrical charge can be effectively accumulated in these systems. Electrical characteristics of the Cu+SWCNT system are close to those of the Li+SWCNT system, and at the same time the Cu +SWCNT systems are more stable and cheaper than Li+SWCNT ones, thus they are perspective for production of new power sources.


Full-Text | PDF
 
Google Scholar citation report
Citations : 21

Journal of Materials Engineering and Applications received 21 citations as per Google Scholar report

Top