Journal
ACS NANO
Volume 2, Issue 9, Pages 1896-1902Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nn800340f
Keywords
DFT; electronic structure; gold cluster; thiolates; charge transfer
Categories
Funding
- NSF [DMR-0213618, 0749217]
- DOE/BES [DE-FG02-06ER46262]
- IBM's Blue Gene Watson system
- IBM's participation in the DOE INCITE program
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [0749217] Funding Source: National Science Foundation
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We present first principles, density functional theory (DFT) calculations of the structural and electronic properties of thiolate-protected gold nanoparticles [Au-102(MBA)(44)] that have been recently crystallized and measured by X-ray diffraction. Our calculations yield structural properties in very good agreement with experiment and reveal the impact of thiolate adsorption on both the surface geometry and the electronic structure of the gold core; in particular, within OFT we observe the emergence of an energy gap of about 0.5 eV, upon MBA adsorption. Using a localized orbital analysis, we characterize the electron distribution in the nanoparticle and provide insight into the bonding of thiolates on curved gold surfaces.
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