Work functions of self-assembled monolayers on metal surfaces by first-principles calculations

Rusu, Paul C. and Brocks, Geert (2006) Work functions of self-assembled monolayers on metal surfaces by first-principles calculations. Physical Review B: Condensed matter and materials physics, 74 (7). 073414. ISSN 1098-0121

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Abstract:	Using first-principles calculations we show that the work function of noble metals can be decreased or increased by up to 2 eV upon the adsorption of self-assembled monolayers of organic molecules. We identify the contributions to these changes for several (fluorinated) thiolate molecules adsorbed on Ag(111), Au(111), and Pt(111) surfaces. The work function of the clean metal surfaces increases in this order, but adsorption of the monolayers reverses the order completely. Bonds between the thiolate molecules and the metal surfaces generate an interface dipole, whose size is a function of the metal, but it is relatively independent of the molecules. The molecular and bond dipoles can then be added to determine the overall work function
Item Type:	Article
Copyright:	© 2006 American Physical Society
Faculty:	Science and Technology (TNW)
Research Group:	Computational Materials Science (CMS)
Link to this item:	http://purl.utwente.nl/publications/59075
Official URL:	http://dx.doi.org/10.1103/PhysRevB.74.073414
Publisher URL:	http://link.aps.org/abstract/PRB/v74/e073414
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