Electronic properties of the partially hydrogenated armchair carbon nanotubes
Апстракт
By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for formation of monoatomic H chains along the (5,5) nanotube axis with the H binding in an infinite H chain reaching the value of 2.58 eV per atom. Upon formation of chains of H adatoms, initially metallic (5,5) nanotubes change electronic structure to the semiconducting. The opening of the band gap of similar to 0.6 eV is accompanied with antiferromagnetic coupling of ferromagnetically ordered magnetic moments on C atoms in vicinity of the H chain. These electronic properties are strikingly similar to those previously observed in narrow graphene nanoribbons with zigzag edges.
Извор:
Physical Review B: Condensed Matter and Materials Physics, 2011, 84, 8Финансирање / пројекти:
- Електронске, транспортне и оптичке особине нанофазних материјала (RS-MESTD-Basic Research (BR or ON)-171033)
DOI: 10.1103/PhysRevB.84.085421
ISSN: 1098-0121
WoS: 000294227700015
Scopus: 2-s2.0-80052485206
Институција/група
VinčaTY - JOUR AU - Šljivančanin, Željko PY - 2011 UR - https://vinar.vin.bg.ac.rs/handle/123456789/4460 AB - By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for formation of monoatomic H chains along the (5,5) nanotube axis with the H binding in an infinite H chain reaching the value of 2.58 eV per atom. Upon formation of chains of H adatoms, initially metallic (5,5) nanotubes change electronic structure to the semiconducting. The opening of the band gap of similar to 0.6 eV is accompanied with antiferromagnetic coupling of ferromagnetically ordered magnetic moments on C atoms in vicinity of the H chain. These electronic properties are strikingly similar to those previously observed in narrow graphene nanoribbons with zigzag edges. T2 - Physical Review B: Condensed Matter and Materials Physics T1 - Electronic properties of the partially hydrogenated armchair carbon nanotubes VL - 84 IS - 8 DO - 10.1103/PhysRevB.84.085421 ER -
@article{ author = "Šljivančanin, Željko", year = "2011", abstract = "By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for formation of monoatomic H chains along the (5,5) nanotube axis with the H binding in an infinite H chain reaching the value of 2.58 eV per atom. Upon formation of chains of H adatoms, initially metallic (5,5) nanotubes change electronic structure to the semiconducting. The opening of the band gap of similar to 0.6 eV is accompanied with antiferromagnetic coupling of ferromagnetically ordered magnetic moments on C atoms in vicinity of the H chain. These electronic properties are strikingly similar to those previously observed in narrow graphene nanoribbons with zigzag edges.", journal = "Physical Review B: Condensed Matter and Materials Physics", title = "Electronic properties of the partially hydrogenated armchair carbon nanotubes", volume = "84", number = "8", doi = "10.1103/PhysRevB.84.085421" }
Šljivančanin, Ž.. (2011). Electronic properties of the partially hydrogenated armchair carbon nanotubes. in Physical Review B: Condensed Matter and Materials Physics, 84(8). https://doi.org/10.1103/PhysRevB.84.085421
Šljivančanin Ž. Electronic properties of the partially hydrogenated armchair carbon nanotubes. in Physical Review B: Condensed Matter and Materials Physics. 2011;84(8). doi:10.1103/PhysRevB.84.085421 .
Šljivančanin, Željko, "Electronic properties of the partially hydrogenated armchair carbon nanotubes" in Physical Review B: Condensed Matter and Materials Physics, 84, no. 8 (2011), https://doi.org/10.1103/PhysRevB.84.085421 . .