Atomic motion in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mtext>H</mml:mtext><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mtext>D</mml:mtext><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>single-molecule junctions induced by phonon excitation

Kiguchi, Manabu; Nakazumi, Tomoka; Hashimoto, Kunio; Murakoshi, Kei

doi:10.1103/physrevb.81.045420

Cited by 24 publications

(19 citation statements)

References 22 publications

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“…However, the T1 and T2 modes as well as the R1 and R2 ones become degenerate as the two H atoms line up along the axis of the gold chain. As we can see, in most of the stretching process there is at least one vibration mode whose vibrational energy is in the 20-55 meV range, consistent with the reported experimental results [15]. Since both the calculated conductance curve and the distribution of the vibrational energies reproduce excellently the experimental results, our calculations strongly support the idea that molecular hydrogen dissociates when adsorbed on stretched gold monatomic chains.…”

Section: Resultssupporting

confidence: 89%

“…At the same time Kiguchi and co-workers studied the influence of hydrogen molecules on Au atomic contacts using action and inelastic electron tunneling spectroscopy, and found the signature of vibration modes related to bonding between Au and H [15]. To be more specific, the majority of the observed vibration modes were located in the 20-55 meV range for junctions having conductance between 0.05G 0 and 0.5G 0 and a broad feature was observed at around 33 meV in the vibration energy distribution.…”

Section: Introductionmentioning

confidence: 99%

“…Besides these experimental studies a substantial amount of theoretical investigations focused on the mechanical, vibrational, and electronic transport properties of gold nanowires doped with atomic and molecular hydrogen [18][19][20][21][22][23][24][25]. Although previous studies have revealed the role of atomic hydrogen in the origin of the conductance peak near 0.5G 0 [19], there is still no reasonable explanation for the appearance of the peculiar periodic structure in the conductance curve and the distribution of vibration energies in the low-conductance region [14,15].…”

Section: Introductionmentioning

confidence: 99%

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Origin of the periodic structure in the conductance curve of gold nanojunctions in hydrogen environment

et al. 2016

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The evolution of the atomic structure and the vibrational and electronic transport properties of gold atomic junctions incorporating molecular and atomic hydrogen upon elongation have been investigated with the nonequilibrium Green's function formalism combined with density functional theory. Our calculations show that for the case of gold junctions doped with a single H 2 molecule the low-bias conductance drops rapidly with the electrodes' separation, while it remains almost constant if a single H atom replaces the molecule. In contrast, when one considers two H atoms adsorbed on a gold monatomic chain forming an Au-H-Au-H-Au double-bridge structure, the low-bias conductance increases first and then shows a plateau upon stretching the junction, in perfect agreement with experiments on gold nanocontacts in hydrogen environment. Furthermore, also the distribution of the calculated vibrational energies of the two H atoms is consistent with the experimental result in the low-conductance region, demonstrating clear evidence that hydrogen molecules can dissociate on stretched gold monatomic chains. These findings are helpful to improve our understanding of the structure-property relation of gold nanocontacts and also provide a new prospect for gold nanowires being used as chemical sensors and catalysts.

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Section: Resultssupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Origin of the periodic structure in the conductance curve of gold nanojunctions in hydrogen environment

et al. 2016

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“…When the distance between the second-topmost surface layers of the Au-H 2 -Au junction is set to 22.0Å (the distance between the electrodes is arbitrary, since in real experiments, it is set by the break junction setup) [38][39][40][41][42], the equilibrium distance between the electrodes' topmost layers is optimized to 17.82Å, and the conductance is 0.74G 0 , in agreement with Ref. [43].…”

Section: Resultssupporting

confidence: 55%

Current-induced phonon renormalization in molecular junctions

et al. 2016

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We explain how the electrical current flow in a molecular junction can modify the vibrational spectrum of the molecule by renormalizing its normal modes of oscillations. This is demonstrated with first-principles self-consistent transport theory, where the current-induced forces are evaluated from the expectation value of the ionic momentum operator. We explore here the case of H 2 sandwiched between two Au electrodes and show that the current produces stiffening of the transverse translational and rotational modes and softening of the stretching modes along the current direction. Such behavior is understood in terms of charge redistribution, potential drop, and elasticity changes as a function of the current.

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“…Action spectroscopy of single-molecule junctions was first applied to CO/Pt and H 2 /Pt junctions, 49 and we have revealed the bridging of a single hydrogen molecule between Au and Cu electrodes using action spectroscopy. 50,51 We then evaluated the number of benzene molecules bridging the Pt electrodes by simultaneous conductance and shot noise measurements. 25 The noise power is given by…”

mentioning

confidence: 99%

Governing the Metal–Molecule Interface: Towards New Functionality in Single-Molecule Junctions

Kiguchi¹,

Fujii²

2016

Bulletin of the Chemical Society of Japan

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Single-molecule junctions, in which a single molecule bridges a gap between metal electrodes, have attracted significant attention due to their potential applications in ultrasmall electronic devices and their unique structure. Singlemolecule junctions are one-dimensional nanomaterials having two metalmolecule interfaces. Thus, unconventional properties and functionalities that would not be observed in other phases (e.g., isolated molecules and bulk crystals) are expected to appear in these nanomaterials. Despite interest in these expected unconventional properties, several issues have been noted with the investigation and practical application of the unique properties of single-molecule junctions.To explore new functionality, we have investigated singlemolecule junctions using a combined approach comprising fabrication, characterization, and measurement. First, we have explored a new generation of the metalmolecule interfaces formed by direct π-bonding. The interfaces made by the direct π-bonding have increased electronic conductance at the singlemolecule junction, reaching the theoretical limit, 1 G 0 (2e 2 /h), which is the conductance of typical metal monoatomic contacts. Secondly, we have developed new characterization techniques combined with a variety of spectroscopic methods to observe a single molecule confined between metal electrodes. This has allowed us to reveal structural and electronic details of single-molecule junctions, such as the number of molecules, molecular species, interface-structure, electronic structure, and dynamics. Based on the development of the metalmolecule interface structures and the combined spectroscopic characterization techniques, we have searched for new single-molecule junction functionality. By controlling the metalmolecule interface structures, single molecular switching functionality with multiple conductance states and a programmable singlemolecule junction with various electronic functionalities have been realized. Our newly developed interface structure, characterization technique, and the functionality of the singlemolecule junction opens the door for future research in the field of single-molecule junctions.

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Atomic motion inH2andD2single-molecule junctions induced by phonon excitation

Cited by 24 publications

References 22 publications

Origin of the periodic structure in the conductance curve of gold nanojunctions in hydrogen environment

Origin of the periodic structure in the conductance curve of gold nanojunctions in hydrogen environment

Current-induced phonon renormalization in molecular junctions

Governing the Metal–Molecule Interface: Towards New Functionality in Single-Molecule Junctions

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