Spin manipulation by creation of single-molecule radical cations



retinoic acid on Au(111)

Spin manipulation by creation of single-molecule radical cations

S. Karan, N. Li, Y. Zhang, Y. He, I-P. Hong, H. Song, J.-T. Lü, Y. Wang, L. Peng, K. Wu, G. S. Michelitsch, R. J. Maurer, K. Diller, K. Reuter, A. Weissmann, and R. Berndt, Phys. Rev. Lett.,  116, 027201 (2016)

We investigate magnetic switching of all-trans-retinoic acid adsorbed on a Au(111) surface using Scanning Tunneling Microscopy and Density Functional Theory.

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Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT)



Delta SCF Method Scheme

Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT)

R. J. Maurer, K. Reuter, J. Chem. Phys. 139, 014708 (2013)

We implement and test a method to efficiently calculate excited states of organic molecules on metal surfaces.

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