TY - JOUR
T1 - Band structure engineering of a molecular wire system composed of dimercaptoacetoamidobenzene, its derivatives, and gold clusters
AU - Nolan, M.
AU - Larsson, J. A.
AU - Greer, J. C.
N1 - Funding Information:
We thank Dr. Jurina Wessels of SONY for encouragement and support. This work has been funded by the European Union through the Information Society’s Technology (IST) Program, within the Future and Emerging Technologies Advanced Research Initiative’s NANOTCAD project (IST–1999–10828), and the Improving Human Potential (IHP) Research Training Network (RTN) ATOMCAD (HPRN–CT–2000–00028).
PY - 2003/3
Y1 - 2003/3
N2 - The properties of molecular devices can be engineered through modification of the conformation of the molecule and through chemical substitution. The following study presents the results of density functional theory studies of the properties of a metal-molecule assembly resulting from the interaction between an organic molecular linker, dimercaptoacetoamidobenzene and thirteen atom "magic number" gold nanoclusters. Bonding between two gold nanoclusters, changing the conformation of the linker molecule and the effect of chemical substitution in the linker are assessed through considering the geometry and electronic structure of the resulting assemblies. Changing the conformation in the molecule leads to significant changes in the electronic structure of the metal-linker-metal complex. Chemical substitution in the molecular wire also has an effect on the electronic structure; however, energy level shifts are larger for conformational changes than for chemical substitution.
AB - The properties of molecular devices can be engineered through modification of the conformation of the molecule and through chemical substitution. The following study presents the results of density functional theory studies of the properties of a metal-molecule assembly resulting from the interaction between an organic molecular linker, dimercaptoacetoamidobenzene and thirteen atom "magic number" gold nanoclusters. Bonding between two gold nanoclusters, changing the conformation of the linker molecule and the effect of chemical substitution in the linker are assessed through considering the geometry and electronic structure of the resulting assemblies. Changing the conformation in the molecule leads to significant changes in the electronic structure of the metal-linker-metal complex. Chemical substitution in the molecular wire also has an effect on the electronic structure; however, energy level shifts are larger for conformational changes than for chemical substitution.
KW - Energy levels
KW - Gold clusters
KW - Molecular wire
UR - http://www.scopus.com/inward/record.url?scp=0037371513&partnerID=8YFLogxK
U2 - 10.1016/S0927-0256(02)00441-X
DO - 10.1016/S0927-0256(02)00441-X
M3 - Conference article
AN - SCOPUS:0037371513
SN - 0927-0256
VL - 27
SP - 166
EP - 174
JO - Computational Materials Science
JF - Computational Materials Science
IS - 1-2
T2 - E-MRS 2002, Symposium A
Y2 - 18 June 2002 through 21 June 2002
ER -