10.1021/acsnano.6b04107.s001
Simone Marocchi
Simone
Marocchi
Andrea Candini
Andrea
Candini
David Klar
David
Klar
Willem Van den Heuvel
Willem
Van den Heuvel
Haibei Huang
Haibei
Huang
Filippo Troiani
Filippo
Troiani
Valdis Corradini
Valdis
Corradini
Roberto Biagi
Roberto
Biagi
Valentina De Renzi
Valentina De
Renzi
Svetlana Klyatskaya
Svetlana
Klyatskaya
Kurt Kummer
Kurt
Kummer
Nicholas
B. Brookes
Nicholas
B.
Brookes
Mario Ruben
Mario
Ruben
Heiko Wende
Heiko
Wende
Umberto del Pennino
Umberto del
Pennino
Alessandro Soncini
Alessandro
Soncini
Marco Affronte
Marco
Affronte
Valerio Bellini
Valerio
Bellini
Relay-Like Exchange Mechanism
through a Spin Radical
between TbPc<sub>2</sub> Molecules and Graphene/Ni(111) Substrates
American Chemical Society
2016
Ni
presence
calculation
experiment
Relay-Like Exchange Mechanism
XMCD
Tb ion
DFT
relay-like communication pathway
TbPc 2 Molecules
graphene decoupling layer
interaction
substrate
Pc ligands mediates
2016-10-11 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Relay-Like_Exchange_Mechanism_through_a_Spin_Radical_between_TbPc_sub_2_sub_Molecules_and_Graphene_Ni_111_Substrates/4029333
We
investigate the electronic and magnetic properties of TbPc<sub>2</sub> single ion magnets adsorbed on a graphene/Ni(111) substrate,
by density functional theory (DFT), <i>ab initio</i> complete
active space self-consistent field calculations, and X-ray magnetic
circular dichroism (XMCD) experiments. Despite the presence of the
graphene decoupling layer, a sizable antiferromagnetic coupling between
Tb and Ni is observed in the XMCD experiments. The molecule–surface
interaction is rationalized by the DFT analysis and is found to follow
a relay-like communication pathway, where the radical spin on the
organic Pc ligands mediates the interaction between Tb ion and Ni
substrate spins. A model Hamiltonian which explicitly takes into account
the presence of the spin radical is then developed, and the different
magnetic interactions at play are assessed by first-principle calculations
and by comparing the calculated magnetization curves with XMCD data.
The relay-like mechanism is at the heart of the process through which
the spin information contained in the Tb ion is sensed and exploited
in carbon-based molecular spintronics devices.