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Study of the transport properties of a molecular junction as a function of the distance between the leads.

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Study of the transport properties of a molecular junction as a function of the distance between the leads. / García-Suárez, Victor M.; Kostyrko, Tomasz; Bailey, Steven et al.
In: physica status solidi (b), Vol. 244, No. 7, 07.2007, p. 2443-2447.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

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García-Suárez VM, Kostyrko T, Bailey S, Lambert CJ, Buka BR. Study of the transport properties of a molecular junction as a function of the distance between the leads. physica status solidi (b). 2007 Jul;244(7):2443-2447. doi: 10.1002/pssb.200674613

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@article{d05f40500dd94f4ab36d3e67e0f99541,
title = "Study of the transport properties of a molecular junction as a function of the distance between the leads.",
abstract = "We consider a model of a molecular junction made of BDT (benzene dithiol) molecule trapped between two Au(100) leads. Using the ab initio approach implemented in the SIESTA package we look for the optimal configurations of the molecule as a function of the distance between the leads. We find that for distances long enough the energy of the system is minimized when the molecule is bonded asymmetrically, i.e. chemisorbed to one of the leads, whereas for distances shorter than 12 {\AA} the energy is minimized when the molecule sits in the middle between the leads. We discuss possible consequences of the above findings for the transport properties of the junction.",
keywords = "73.40.-c • 73.63.-b • 85.65.+h",
author = "Garc{\'i}a-Su{\'a}rez, {Victor M.} and Tomasz Kostyrko and Steven Bailey and Lambert, {Colin J.} and Buka, {Bogdan R.}",
year = "2007",
month = jul,
doi = "10.1002/pssb.200674613",
language = "English",
volume = "244",
pages = "2443--2447",
journal = "physica status solidi (b)",
issn = "0370-1972",
publisher = "Wiley-VCH Verlag",
number = "7",

}

RIS

TY - JOUR

T1 - Study of the transport properties of a molecular junction as a function of the distance between the leads.

AU - García-Suárez, Victor M.

AU - Kostyrko, Tomasz

AU - Bailey, Steven

AU - Lambert, Colin J.

AU - Buka, Bogdan R.

PY - 2007/7

Y1 - 2007/7

N2 - We consider a model of a molecular junction made of BDT (benzene dithiol) molecule trapped between two Au(100) leads. Using the ab initio approach implemented in the SIESTA package we look for the optimal configurations of the molecule as a function of the distance between the leads. We find that for distances long enough the energy of the system is minimized when the molecule is bonded asymmetrically, i.e. chemisorbed to one of the leads, whereas for distances shorter than 12 Å the energy is minimized when the molecule sits in the middle between the leads. We discuss possible consequences of the above findings for the transport properties of the junction.

AB - We consider a model of a molecular junction made of BDT (benzene dithiol) molecule trapped between two Au(100) leads. Using the ab initio approach implemented in the SIESTA package we look for the optimal configurations of the molecule as a function of the distance between the leads. We find that for distances long enough the energy of the system is minimized when the molecule is bonded asymmetrically, i.e. chemisorbed to one of the leads, whereas for distances shorter than 12 Å the energy is minimized when the molecule sits in the middle between the leads. We discuss possible consequences of the above findings for the transport properties of the junction.

KW - 73.40.-c • 73.63.-b • 85.65.+h

U2 - 10.1002/pssb.200674613

DO - 10.1002/pssb.200674613

M3 - Journal article

VL - 244

SP - 2443

EP - 2447

JO - physica status solidi (b)

JF - physica status solidi (b)

SN - 0370-1972

IS - 7

ER -