@article {Malloci2014,
	title = {Atomistic simulations of thiol-terminated modifiers for hybrid photovoltaic interfaces},
	journal = {Thin solid films (Print)},
	volume = {560},
	year = {2014},
	pages = {34–38},
	publisher = {Elsevier Sequoia},
	address = {Lausanne},
	abstract = {Small aromatic molecules such as benzene or pyridine derivatives are often used as interface modifiers (IMs) at polymer/metal oxide hybrid interfaces. We performed a theoretical investigation on prototypical thiolterminated IMs aimed at improving the photovoltaic performances of poly(3-hexylthiophene)/TiO2 devices. By means of first-principles calculations in the framework of the density functional theory we investigate 3furanthiol (3FT), 4-mercaptobenzoicacid (4MB), and 6-isoquinolinethiol (6QT) molecules. We discuss the role of these molecules as modifiers alternative to 4-mercaptopyridine (4MP) which has recently shown to induce a large improvement in the overall power conversion efficiency of mesoporous films of TiO2 infiltrated by poly(3-hexylthiophene). The IMs investigated are expected to keep the beneficial features of 4MP giving at the same time the possibility to further tune the interlayer properties (e.g., its thickness, stability, and density). Dense interlayers of 6QT turn out to be slightly unstable since the titania substrate induces a compressive strain in the molecular film. On the contrary, we predict very stable films for both 3FT and4MB molecules, which makes them interesting candidates for future experimental investigations. (C) 2013 Elsevier B.V. All rights reserved.},
	keywords = {Density functional theory calculations, Hybrid polymer/TiO2 solar cells, Interface modifiers, Pyridine derivatives, SELF-ASSEMBLED MONOLAYERS, Thiol groups, Ti-N (Ti-O) anchoring},
	issn = {0040-6090},
	doi = {10.1016/j.tsf.2013.09.043},
	author = {Malloci, G. and Petrozza, A. and Mattoni, A.}
}
@article {Batra2014,
	title = {Trimethyltin-Mediated Covalent Gold-Carbon Bond Formation},
	journal = {Journal of the American Chemical Society (Print)},
	volume = {136},
	year = {2014},
	pages = {12556–12559},
	publisher = {American Chemical Society]},
	address = {[Washington, etc.,},
	abstract = {We study the formation of covalent goldcarbon bonds in benzyltrimethylstannane (C10H16Sn) deposited on Au in ultra-high-vacuum conditions. Through X-ray photoemission spectroscopy and X-ray absorption measurements, we find that the molecule fragments at the Snbenzyl bond when exposed to Au surfaces at temperatures as low as -110 degrees C. The resulting benzyl species is stabilized by the presence of Au(111) but only forms covalent AuC bonds on more reactive Au surfaces like Au(110). We also present spectroscopic proof for the existence of an electronic gateway state localized on the AuC bond that is responsible for its unique electronic properties. Finally, we use DFT-based nudged elastic band calculations to elucidate the crucial role played by the under-coordinated Au surface in the formation of AuC bonds.},
	keywords = {CONDUCTANCE, DEPOSITION, SELF-ASSEMBLED MONOLAYERS, SINGLE-MOLECULE JUNCTIONS, SPECTROSCOPY, SURFACES},
	issn = {0002-7863},
	doi = {10.1021/ja5061406},
	author = {Batra, Arunabh and Kladnik, Gregor and Gorjizadeh, Narjes and Meisner, Jeffrey and Steigerwald, Michael and Nuckolls, Colin and Quek, Su Ying and Cvetko, Dean and Morgante, Alberto and Venkataraman, Latha}
}
