Berlin 2012 – scientific programme

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O: Fachverband Oberflächenphysik

O 60: [MA] Joint Session "Surface Magnetism II" (jointly with O)

O 60.4: Talk

Thursday, March 29, 2012, 10:15–10:30, EB 301

Electronic and magnetic properties of free and supported transition metal phthalocyanines — •Roberto Robles, Richard Korytar, and Nicolás Lorente — Centre d'Investigacions en Nanociència i Nanotecnologia, CIN2 (CSIC-ICN), Barcelona, Spain

By performing density functional theory calculations we have studied the electronic and magnetic properties of transition metal phthalocyanines (MPc, with M=Fe,Co,Ni,Cu), both in the gas phase and supported on Ag (100) surfaces. First we investigate the properties of the gas-phase MPc's as we change the transition metal and ionize the system. Then we deposit the molecules on the Ag (100) surface, showing how charge transfer and spin moment change by the hybridization with the surface states. We discuss the utility of the anion as a model of the supported situation. We also explore the effect of different exchange-correlation potentials, as well as the influence of van-der-Waals interactions and electronic correlation beyond DFT (GGA+U). Finally, we analyse our results in view of recent STM experiments on the same systems, specially regarding the Kondo effect observed in some of the systems.

- Mugarza, A. et al. Spin coupling and relaxation inside molecule-metal contacts. Nat. Commun. 2:490 doi: 10.1038/ncomms1497 (2011).