|
|
|
Low conductance of nickel atomic junctions in hydrogen atmosphere |
Shuaishuai Li1,Yi-Qun Xie1( ),Yibin Hu2() |
1. Department of Physics, Shanghai Normal University, Shanghai 200234, China
2. National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China |
|
|
|
|
Abstract The low conductance of nickel atomic junctions in the hydrogen environment is studied using the nonequilibrium Green’s function theory combined with first-principles calculations. The Ni junction bridged by a H2 molecule has a conductance of approximately 0.7 G0. This conductance is contributed by the anti-bonding state of the H2 molecule, which forms a bonding state with the 3d orbitals of the nearby Ni atoms. In contrast, the Ni junction bridged by the two single H atoms has a conductance of approximately 1 G0, which is weakly spin-polarized. The spin-up channels were found to contribute mostly to the conductance at a small junction gap, while the spin-down channels play a dominant role at a larger junction gap.
|
| Keywords
atomic junction
conductance
nickel
hydrogen
|
|
Corresponding Author(s):
Yi-Qun Xie,Yibin Hu
|
|
Issue Date: 30 December 2016
|
|
| 1 |
H. Ohnishi, Y. Kondo, and K. Takayanagi, Quantized conductance through individual rows of suspended gold atoms, Nature 395(6704), 780 (1998)
https://doi.org/10.1038/27399
|
| 2 |
H. S. Sim, H. W. Lee, and K. J. Chang, Even-odd behavior of conductance in monatomic sodium wires, Phys. Rev. Lett. 87(9), 096803 (2001)
https://doi.org/10.1103/PhysRevLett.87.096803
|
| 3 |
V. Rodrigues, J. Bettini, P. C. Silva, and D. Ugarte, Evidence for spontaneous spin-polarized transport in magnetic nanowires, Phys. Rev. Lett. 91(9), 096801 (2003)
https://doi.org/10.1103/PhysRevLett.91.096801
|
| 4 |
C. Untiedt, D. M. T. Dekker, D. Djukic, and J. M. van Ruitenbeek, Absence of magnetically induced fractional quantization in atomic contacts, Phys. Rev. B 69(8), 081401(R) (2004)
|
| 5 |
Y. J. Lee, M. Brandbyge, M. J. Puska, J. Taylor, K. Stokbro, and R. M. Nieminen, Electron transport through monovalent atomic wires, Phys. Rev. B 69(12), 125409 (2004)
https://doi.org/10.1103/PhysRevB.69.125409
|
| 6 |
L. de la Vega, A. Martín-Rodero, A. L. Yeyati, and A. Saúl, Different wavelength oscillations in the conductance of 5 d metal atomic chains, Phys. Rev. B 70(11), 113107 (2004)
https://doi.org/10.1103/PhysRevB.70.113107
|
| 7 |
M. Strange, K. S. Thygesen, and K. W. Jacobsen, Electron transport in a Pt-CO-Pt nanocontact: Density functional theory calculations, Phys. Rev. B 73(12), 125424 (2006)
https://doi.org/10.1103/PhysRevB.73.125424
|
| 8 |
S. Csonka, A. Halbritter, and G. Mihály, Pulling gold nanowires with a hydrogen clamp: Strong interactions of hydrogen molecules with gold nanojunctions, Phys. Rev. B 73(7), 075405 (2006)
https://doi.org/10.1103/PhysRevB.73.075405
|
| 9 |
S. Kaneko, J. Zhang, J. Zhao, and M. Kiguchi, Electronic conductance of platinum atomic junction in a nitrogen atmosphere, J. Phys. Chem. C 7(19), 9903 (2013)
https://doi.org/10.1021/jp401562d
|
| 10 |
T. Konishi, M. Kiguchi, and K. Murakoshi, Electrical conductance of Rh atomic junctions under electrochemical potential control, Phys. Rev. B 81(12), 125422 (2010)
https://doi.org/10.1103/PhysRevB.81.125422
|
| 11 |
F. Q. Xie, F. Huser, F. Pauly, Ch. Obermair, G. Schon, and Th. Schimmel, Conductance of atomic-scale Pb junctions in an electrochemical environment, Phys. Rev. B 82(7), 075417 (2010)
https://doi.org/10.1103/PhysRevB.82.075417
|
| 12 |
T. Nakazumi and M. Kiguchi, Formation of Co atomic wire in hydrogen atmosphere, J. Phys. Chem. Lett. 1(6), 923 (2010)
https://doi.org/10.1021/jz100084a
|
| 13 |
K. S. Thygesen and K. W. Jacobsen, Conduction mechanism in a molecular hydrogen junction, Phys. Rev. Lett. 94(3), 036807 (2005)
https://doi.org/10.1103/PhysRevLett.94.036807
|
| 14 |
M. Kiguchi, R. Stadler, I. S. Kristensen, D. Djukic, and J. M. van Ruitenbeek, Evidence for a single hydrogen molecule connected by an atomic chain, Phys. Rev. Lett. 98(14), 146802 (2007)
https://doi.org/10.1103/PhysRevLett.98.146802
|
| 15 |
R. Matsushita, S. Kaneko, T. Nakazumi, and M. Kiguchi, Effect of metal-molecule junction on electronvibration interaction in single hydrogen molecule junction, Phys. Rev. B 84(24), 245412 (2011)
https://doi.org/10.1103/PhysRevB.84.245412
|
| 16 |
C. Motta, G. Fratesi, and M. I. Trioni, Conductance calculation of hydrogen molecular junctions between Cu electrodes, Phys. Rev. B 87(7), 075415 (2013)
https://doi.org/10.1103/PhysRevB.87.075415
|
| 17 |
W. H. A. Thijssen, M. Strange, J. M. J. Aan de Brugh, and J. M. van Ruitenbeek, Formation and properties of metal-oxygen atomic chains, New J. Phys. 10(3), 033005 (2008)
https://doi.org/10.1088/1367-2630/10/3/033005
|
| 18 |
F. Tavazza, D. T. Smith, L. E. Levine, J. R. Pratt, and A. M. Chaka, Electron transport in gold nanowires: Stable 1-, 2- and 3-dimensional atomic structures and noninteger conduction states, Phys. Rev. Lett. 107(12), 126802 (2011)
https://doi.org/10.1103/PhysRevLett.107.126802
|
| 19 |
I. N. Sivkov, O. O. Brovko, D. I. Bazhanov, and V. S. Stepanyuk, Emergence of high spin polarization of conductance in atomic-size Co-Au contacts, Phys. Rev. B 89(7), 075436 (2014)
https://doi.org/10.1103/PhysRevB.89.075436
|
| 20 |
M. Kumar, K. K. V. Sethu, and J. M. van Ruitenbeek, Molecule-assisted ferromagnetic atomic chain formation, Phys. Rev. B 91(24), 245404 (2015)
https://doi.org/10.1103/PhysRevB.91.245404
|
| 21 |
X. Zheng, Y. Q. Xie, X. Ye, and S. H. Ke, Conductance and spin-filter effects of oxygen-incorporated Au, Cu, and Fe single-atom chains, J. Appl. Phys. 117(4), 043902 (2015)
https://doi.org/10.1063/1.4906439
|
| 22 |
Y. Xie, Q. Li, L. Huang, X. Ye, and S. H. Ke, Conductance of single-atom magnetic junctions: A firstprinciples study, Appl. Phys. Lett. 101(19), 192408 (2012)
https://doi.org/10.1063/1.4766733
|
| 23 |
X. Li, M. Y. Chen, X. Ye, Y. Q. Xie, and S. H. Ke, Origin of the smaller conductances of Rh, Pb, and Co atomic junctions in hydrogen environment, J. Appl. Phys. 117(6), 064310 (2015)
https://doi.org/10.1063/1.4907994
|
| 24 |
Z. Y. Ning, J. S. Qiao, W. Ji, and H. Guo, Correlation of interfacial bonding mechanism and equilibrium conductance of molecular junctions, Front. Phys. 9(6), 780 (2014)
https://doi.org/10.1007/s11467-014-0453-x
|
| 25 |
G. Kresse and J. Furthmuller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54(16), 11169 (1996)
https://doi.org/10.1103/PhysRevB.54.11169
|
| 26 |
P. E. Blöchl, Projector augmented-wave method, Phys. Rev. B 50(24), 17953 (1994)
https://doi.org/10.1103/PhysRevB.50.17953
|
| 27 |
J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Phys. Rev. B 46(11), 6671 (1992)
https://doi.org/10.1103/PhysRevB.46.6671
|
| 28 |
H. J. Monkhorst and J. D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B 13(12), 5188 (1976)
https://doi.org/10.1103/PhysRevB.13.5188
|
| 29 |
S. H. Ke, H. U. Baranger, and W. Yang, Electron transport through molecules: Self-consistent and nonselfconsistent approaches, Phys. Rev. B 70(8), 085410 (2004)
https://doi.org/10.1103/PhysRevB.70.085410
|
| 30 |
J. Taylor, H. Guo, and J. Wang, Ab initio modeling of quantum transport properties of molecular electronic devices, Phys. Rev. B 63(24), 245407 (2001)
https://doi.org/10.1103/PhysRevB.63.245407
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
| |
Shared |
|
|
|
|
| |
Discussed |
|
|
|
|
