Spin transport properties of a carbon nanotube/zigzag graphene nanoribbon junction: a first principles investigation

Yu, Hailin; Zheng, Jun; Guo, Ping; Zhang, Zhiyong

doi:10.1007/s00339-014-8641-7

Cited by 1 publication

(1 citation statement)

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“…These structures show particular mechanical and electronic properties due to their curvature. CNTs have been used by many laboratories to build nano-device prototypes such as metallic wires, field-effect transistors (FET), gas sensors, and hydrogen storage, among others [1][2][3][4][5][6][7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

Rhodium clustering process on defective (8,0) SWCNT: Analysis of chemical and physical properties using density functional theory

Ambrusi

Luna

Sandoval

et al. 2017

Applied Surface Science

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Rhodium clustering process on defective (8,0) SWCNT: Analysis of chemical and physical properties using density functional theory, Applied Surface Sciencehttp://dx. HighlightsRh3 and Rh4 clusters prefer to be adsorbed on oxygenated vacancy. Rh adsorption induces a magnetic moment. Rh atom and Rh2 dimer bonded to the defective SWCNT, show a semiconductor behavior. Rh3 and Rh4 show a metallic behavior. AbstractThe Spin-polarized density functional theory is used to study the effect of a single vacancy in a (8,0) single-walled carbon nanotube (SWCNT) on the Rh clustering process. The vacancy is considered oxygenated and non-oxygenated and, in each case, different Rhn cluster sizes (n =1-4) are taken into account. For the analysis of these systems some physical and chemical properties are calculated, such as binding energy (Eb), work function (WF), magnetic moment, charge transfer, bond length, band gap (Eg), and density of state (DOS). From this analysis it can be concluded that: a single Rh atom and Rh2 dimer are adsorbed on vacancy without oxygen, whereas Rh3 and Rh4 clusters prefer to be adsorbed on oxygenated vacancy. In all cases, Rh adsorption induces a magnetic moment. When the Rh atom and Rh2 dimer are bonded to the defective SWCNT, it has been found that they show a semiconductor behavior that could be interesting to use in the spintronic area. In the case of Rh3 and Rh4 clusters our results show a metallic behavior suggesting that these systems are good candidates for nanotube contact.

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