Toward tailorable surfaces: a combined theoretical

Toward
tailorable
surfaces:
a
combined
theoretical
and
experimental study of lanthanum niobate layered perovskites –
Supporting Information
Stefania Di Tommaso1*, Francesco Giannici1, Adriana Mossuto Marculescu1, Antonino
Martorana1, Carlo Adamo2,3, Frédéric Labat2*
Dipartimento di Fisica e Chimica, Università degli Studi di Palermo, Viale delle Scienze ed.
17, I-90128 Palermo, Italy; Institut de Recherche de Chimie de Paris CNRS Chimie
ParisTech, 11, rue Pierre et Marie Curie, F-75005 Paris France and Institut Universitaire de
France, 103 Boulevard Saint Michel, F-75005 Paris, France.
Figure S1. Total and partial density of states calculated for HLN (P4/m) at PBE0-D level.
The Fermi level is set at 0 eV.
Figure S2. Total and partial density of states calculated for LiLN (I4/mmm) at PBE0-D level.
The Fermi level is set at 0 eV.
Figure S3. Total and partial density of states calculated for NaLN (I4/mmm) at PBE0-D level.
The Fermi level is set at 0 eV.
Table S1. Mulliken charges computed at PBE0-D for the atoms belonging to the unit cell. An
average value is reported for the 4 equatorial oxygen atoms (Oeq) and for the 2 oxygen atoms
in apical position facing out the interlayer cation (OapM)
HLN(P4) LiLN NaLN KLN RbLN CsLN M 0.51 0.61 0.91 0.99 0.99 0.95 La 2.46 2.46 2.46 2.46 2.46 2.46 Nb 2.68 2.51 2.50 2.49 2.48 2.49 Nb 2.59 2.51 2.50 2.46 2.48 2.49 Oeq (x4) -‐1.24 -‐1.27 -‐1.28 -‐1.29 -‐1.28 -‐1.28 OapM (x2) -‐0.94 -‐0.81 -‐0.93 -‐0.93 -‐0.93 -‐0.93 OapLa -‐1.40 -‐1.41 -‐1.41 -‐1.41 -‐1.42 -‐1.41 *HLN (P4); RbLN (P4/mmm)

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