@article{a6ca618a31d849a9a39685bdb93175fe,
title = "Role of Exchange Interactions in the Magnetic Response and Intermolecular Recognition of Chiral Molecules",
abstract = "The physical origin of the so-called chirality-induced spin selectivity (CISS) effect has puzzled experimental and theoretical researchers over the past few years. Early experiments were interpreted in terms of unconventional spin-orbit interactions mediated by the helical geometry. However, more recent experimental studies have clearly revealed that electronic exchange interactions also play a key role in the magnetic response of chiral molecules in singlet states. In this investigation, we use spin-polarized closed-shell density functional theory calculations to address the influence of exchange contributions to the interaction between helical molecules as well as of helical molecules with magnetized substrates. We show that exchange effects result in differences in the interaction properties with magnetized surfaces, shedding light into the possible origin of two recent important experimental results: enantiomer separation and magnetic exchange force microscopy with AFM tips functionalized with helical peptides.",
keywords = "CISS effect, Density-Functional Theory, Exchange Effects, Helical Molecules, broken symmetry",
author = "Arezoo Dianat and Rafael Gutierrez and Hen Alpern and Vladimiro Mujica and Amir Ziv and Shira Yochelis and Oded Millo and Yossi Paltiel and Gianaurelio Cuniberti",
note = "Funding Information: The authors thank Elena Diaz and Francisco Dominguez-Adame for very fruitful discussions. V.M. thanks Eduardo V. Lude{\~n}a for very fruitful discussions concerning exchange effects. A.D. and G.C. acknowledge financial support from the Volkswagen Stiftung (Grant 88366). This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement 813036. We acknowledge the Center for Information Services and High Performance Computing (ZIH) at TU Dresden for providing the necessary computational resources. V.M. acknowledges a Fellowship from Ikerbasque, the Basque Foundation for Science. Funding Information: The authors thank Elena Diaz and Francisco Dominguez-Adame for very fruitful discussions. V.M. thanks Eduardo V. Lude{\~n}a for very fruitful discussions concerning exchange effects. A.D. and G.C. acknowledge financial support from the Volkswagen Stiftung (Grant 88366). This project has received funding from the European Union{\textquoteright}s Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement 813036. We acknowledge the Center for Information Services and High Performance Computing (ZIH) at TU Dresden for providing the necessary computational resources. V.M. acknowledges a Fellowship from Ikerbasque, the Basque Foundation for Science. Publisher Copyright: Copyright {\textcopyright} 2020 American Chemical Society.",
year = "2020",
month = oct,
day = "14",
doi = "10.1021/acs.nanolett.0c02216",
language = "English (US)",
volume = "20",
pages = "7077--7086",
journal = "Nano Letters",
issn = "1530-6984",
publisher = "American Chemical Society",
number = "10",
}