Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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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 -