Electron states in a lattice of Au nanoparticles: the role of strain and functionalization

Electron states in a lattice of Au nanoparticles: the role of strain and functionalization

We make use of first-principles calculations to study the effects of functionalization and compression on the electronic properties of 2D lattices of Au nanoparticles. We consider Au38 particles capped by methylthiol molecules and possibly functionalized by the dithiolated conjugated molecules benze...

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Veröffentlicht in:Physical review letters 2006-03, Vol.96 (11), p.116802-116802, Article 116802
Hauptverfasser: Batista, Ronaldo J C, Mazzoni, Mário S C, Garzón, Ignacio L, Beltrán, Marcela R, Chacham, Helio
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container_end_page 116802
container_issue 11
container_start_page 116802
container_title Physical review letters
container_volume 96
creator Batista, Ronaldo J C
Mazzoni, Mário S C
Garzón, Ignacio L
Beltrán, Marcela R
Chacham, Helio
description We make use of first-principles calculations to study the effects of functionalization and compression on the electronic properties of 2D lattices of Au nanoparticles. We consider Au38 particles capped by methylthiol molecules and possibly functionalized by the dithiolated conjugated molecules benzenedimethanethiol and benzenedicarbothialdehyde. We find that the nonfunctionalized lattices are insulating, with negligible band dispersions even for a compression of 20% of the lattice constant. Distinct behaviors of the dispersion of the lowest conduction band as a function of compression are predicted for functionalized lattices: The band dispersion of the benzenedimethanethiol-functionalized lattice increases considerably with compression, while that of the benzenedicarbothialdehyde-functionalized lattice decreases.
doi_str_mv 10.1103/PhysRevLett.96.116802
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title Electron states in a lattice of Au nanoparticles: the role of strain and functionalization
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