Current-Induced Forces upon Atoms Adsorbed on Conducting Carbon Nanotubes

Mingo, Natalio; Yang, and Liu; Han, Jie

doi:10.1021/jp011491s

Cited by 22 publications

(23 citation statements)

References 24 publications

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“…The observed mass transport may have an electrical or a thermal origin. Since the motion of Al can be reversed with the electric field, the underlying mechanism is electrical, a phenomenon known as electromigration 15–18. The driving force in electromigration has been traditionally decomposed into the sum of a direct electrostatic force F d and the so‐called wind force F w 15.…”

Section: Discussionmentioning

confidence: 99%

Structured Graphene Devices for Mass Transport

Barreiro

Rurali

Hernández

et al. 2011

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The reversible atomic-mass transport along graphene devices has been achieved. The motion of Al and Au in the form of atoms or clusters is driven by applying an electric field between the metal electrodes that contact the graphene sheet. It is shown that Al moves in the direction of the applied electric field whereas Au tends to diffuse in all directions. The control of the motion of Al is further demonstrated by achieving a 90° turn, using a graphene device patterned in a crossroads configuration. The controlled motion of Al is attributed to the charge transfer from Al onto the graphene so that the Al is effectively charged and can be accelerated by the applied electric field. To get further insight into the actuation mechanism, theoretical simulations of individual Al and Au impurities on a perfect graphene sheet were performed. The direct (electrostatic) force was found to be ∼1 pN and dominant over the wind force. These findings hold promise for practical use in future mass transport in complex circuits.

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Section: Discussionmentioning

confidence: 99%

Structured Graphene Devices for Mass Transport

Barreiro

Rurali

Hernández

et al. 2011

Small

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“…In the last decade many theoretical studies have focused on calculating current-induced forces for single atomic small impurities (B, C, N, O and F) and alkali metal species sidewall adsorbed on CNTs. 22,23,64 To our knowledge however the possibility of electromigration has never been explored before. Here we present a series of calculations for the (4,4) metallic SWCNT incorporating a single silicon atom, sidewall adsorbed at the bridge position.…”

Section: Electromigration Of a Si Atom On (4 4) Swcntmentioning

confidence: 99%

“…[13][14][15] Certainly they both may have significant effects on the atomic and electronic structure of a nanoscale junction. [13][14][15][16][17][18][19][20][21][22][23] Local heating involves a series of inelastic transitions among states of different energy, and thus it is associated with the excitations of the corresponding vibrational modes. Current-induced forces in contrast mainly arise from the charge density redistribution caused by the electron flow.…”

Section: Introductionmentioning

confidence: 99%

Current-induced energy barrier suppression for electromigration from first principles

et al. 2011

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We present an efficient method for evaluating current-induced forces in nanoscale junctions, which naturally integrates into the non-equilibrium Green's function formalism implemented within density functional theory. This allows us to perform dynamical atomic relaxation in the presence of an electric current while also evaluating the current-voltage characteristics. The central idea consists in expressing the system energy density matrix in terms of Green's functions. In order to validate our implementation we perform a series of benchmark calculations, both at zero and finite bias. Firstly we evaluate the current-induced forces acting over an Al nanowire and compare them with previously published results for fixed geometries. Then we perform structural relaxation of the same wires under bias and determine the critical voltage at which they break. We find that, while a perfectly straight wire does not break at any of the voltages considered, a zigzag wire is more fragile and snaps at 1.4 V, with the Al atoms moving against the electron flow. The critical current density for the rupture is estimated to be 9.6×10 10 A/cm 2 , in good agreement with the experimentally measured value of 5×10 10 A/cm 2 . Finally we demonstrate the capability of our scheme to tackle the electromigration problem by studying the current-induced motion of a single Si atom covalently attached to the sidewall of a (4,4) armchair single-walled carbon nanotube. Our calculations indicate that if Si is attached along the current path, then current-induced forces can induce migration. In contrast, if the bonding site is away from the current path, then the adatom will remain stable regardless of the voltage. An analysis based on decomposing the total force into a wind and an electrostatic component, as well as on a detailed evaluation of the bond currents, shows that this remarkable electromigration phenomenon is due solely to the position-dependent wind force.

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“…Depending on the adatom mass and on the current applied, these interactions will generate a local heating and probably facilitate the desorption of the adatoms but this contribution is difficult to quantify. 11 However, the current- induced forces will probably be the most important at the low biases considered, as it is the case in atomic wires. 9 The paper is organized as follows.…”

Section: Introductionmentioning

confidence: 99%

Quantum-Chemical Interpretation of Current-Induced Forces on Adatoms on Carbon Nanotubes

2007

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The forces induced by a steady electric current on several atoms, namely, B, C, N, O, and F, adsorbed on a metallic (5,5) carbon nanotube are calculated using the nonequilibrium Green's function technique combined with density functional theory. Atoms are optimized in bridge positions and are found to be either repelled from the tube (C, N, O, and F) or attracted to it (B). The current-induced forces pull the atoms either in the direction of the electron flow (N, O, and F) or in the opposite direction (B and C). These results can be understood in terms of charge transfer, modification of the electron density, and the chemical bonding properties of the scattering states.

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Current-Induced Forces upon Atoms Adsorbed on Conducting Carbon Nanotubes

Cited by 22 publications

References 24 publications

Structured Graphene Devices for Mass Transport

Structured Graphene Devices for Mass Transport

Current-induced energy barrier suppression for electromigration from first principles

Quantum-Chemical Interpretation of Current-Induced Forces on Adatoms on Carbon Nanotubes

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