Publications

Computational design of metal-supported molecular switches: Transient ion formation during light- and electron-induced isomerisation of azobenzene

R. J. Maurer and K. Reuter, J. Phys. Condens Matter, DOI:10.1088/1361-648X/aaf0e1 (2018), Invited Article

"Using DFT and linear expansion Delta-Self-Consistent DFT excited-state calculations, we systematically analyse important design parameters that define successful light-induced molecular switching of azobenzene."

Mon 13 Aug 2018, 15:36 | Tags: Excited States, Density Functional Theory, metal surface, Azobenzene, DeltaSCF, Molecular Switches, Castep

Switching of an Azobenzene-Tripod Molecule on Ag(111)

Katharina Scheil, Thiruvancheril G. Gopakumar, Julia Bahrenburg, Friedrich Temps, Reinhard J. Maurer, Karsten Reuter, Richard Berndt, J. Phys. Chem. Lett. 7, 2080-2084 (2016)

We observe and interpret the mechanism of multistate switching of an Azobenzene Tripod on Ag(111) using STM, STS and Density Functional Theory.

Tue 17 Oct 2017, 22:01 | Tags: Scanning Tunneling Spectroscopy, Density Functional Theory, metal surface, Azobenzene, Molecular Switches, Scanning Tunneling Microscopy, dispersion interactions

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.

Tue 17 Oct 2017, 20:15 | Tags: Density Functional Tight-Binding, Excited States, Density Functional Theory, metal surface, DeltaSCF, Molecular Switches, Scanning Tunneling Microscopy, Retinoic Acid

Broken Symmetry of an Adsorbed Molecular Switch Determined by Scanning Tunneling Spectroscopy

T. G. Gopakumar, T. Davran-Candan, J. Bahrenburg, R. J. Maurer, F. Temps, K. Reuter, R. Berndt, Angew. Chem. Int. Ed. 52, 11007-11010 (2013)

Using STM and DFT we investigate the reasons for electronic state splitting for an adsorbed molecular switch

Thu 12 Oct 2017, 21:05 | Tags: Density Functional Theory, metal surface, Azobenzene, Molecular Switches, Scanning Tunneling Microscopy

Bistability Loss as a Key Feature in Azobenzene (Non-)Switching on Metal Surfaces

R. J. Maurer, K. Reuter, Angew. Chem. Int. Ed. 51, 12009-12011(2012)

We identify the reason for loss of switching function on metal surfaces as loss of stability

Thu 12 Oct 2017, 19:57 | Tags: metal surface, Azobenzene, Molecular Switches

Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching

R. J. Maurer, K. Reuter, J. Chem. Phys. 135, 224303 (2011)

Proving the ability of the ΔSCF method to describe azobenzene cis-trans switching

Thu 12 Oct 2017, 19:50 | Tags: Excited States, Density Functional Theory, Azobenzene, DeltaSCF, Molecular Switches