The summary discusses the work of the Theoretical Chemistry Group at the Universidad Autónoma de Madrid (UAM). The group studies several topics including self-assembly of molecules on surfaces, graphene on metal surfaces, NO catalysis, fullerenes, and antimonene. Specific projects mentioned include studying the controlled self-assembly of TCNQ and TTF molecules on Cu(111) and Ag(111) surfaces, graphene intercalated with sulfur on Ru(0001) surfaces, and predicting the structures and stabilities of charged fullerene molecules.

1. Actividad del Grupo de
Química Teórica - UAM
Manuel Alcamí
Departamento de Química
Universidad Autónoma de Madrid
IMDEA-Nanoscience
Madrid
Jornada científica NanoFrontMag
21 – Junio - 2016

2. Grupo Química Teórica - UAM
Composición del Grupo
Fernando Martín
Sergio Diaz-Tendero
Investigador RyC
Yang Wang
Ayudante doctor
Manuel Alcamí
Cristina Díaz
Investigadora RyC
Michelle Pisarra
Contrato Postdoctoral
Daniele Stradi
QuantumWise A/S
Maitreyi Robledo
Technische U. Berlin
Paula Pla
FPU
Fernando Aguilar-Galindo
FPI
Jinggang Lan
EM - Master

3. Temas de Trabajo
- Autoensamblado de moléculas en superficies
- Grafeno sobre superficies metálicas – S intercalado G / Ru(0001)
- Catálisis de NO
- Fullerenos
- Antimoneno
NanoFrontMag Temas

4. TCNQ / Cu(111)
NanoFrontMag Autoensamblado
T Control of self-assembly
D. Stradi, B. Borca, S. Barja, M. Garnica, C. Díaz, J.M. Rodríguez-García,
M. Alcamí, A.L. Vázquez de Parga, R. Miranda and F. Martín
RSC Advances 6, 15071-15079 (2016)
Deposition room T
Anneling 350 K
Deposition 350 K
Theoretical results
Two almost degenerate configurations
Structure of isolated molecules – strong interaction with surface
Self-assembly patters mixtures of T1 and T2 configurations

5. TCNQ / Ag(111) | TTF / Ag(111) | TTF+TCNQ / Ag(111)
NanoFrontMag Autoensamblado
Self-assembly patterns
M. Robledo, F. Martín, S. Díaz-Tendero, M. Alcamí
Experimental: R. Otero, R. Miranda
Tesis M. Robledo (Junio 2015)
TCNQ / Ag(111)
Charge transfer -1.15 e- / molecule
TTF / Ag(111)
+ 0.011 e- / molecule +0.056 +0.073 e- /molecule

6. TTF+TCNQ / Ag(111)
NanoFrontMag Autoensamblado
M. Robledo, F. Martín, S. Díaz-Tendero, M. Alcamí
Experimental: R. Otero, R. Miranda
Tesis M. Robledo (Junio 2015)

7. TTF+TCNQ / Ag(111)
NanoFrontMag Autoensamblado
M. Robledo, F. Martín, S. Díaz-Tendero, M. Alcamí
Experimental: R. Otero, R. Miranda
Tesis M. Robledo (Junio 2015)

8. Gd-Carboxilate coordination networks
NanoFrontMag Autoensamblado
J. Urgel, B. Cirera, Y. Wang, W. Auwärter, R. Otero, J.M. Gallego, M. Alcami,
S. Klyatskaya, M. Ruben, F. Martin, R. Miranda, D. Ecija and J. Barth
Small 11, 6358-6364 (2015)
Gd + TDA / Cu(111)
Structure thermally Robust
-Binding energy 4.99 eV / molecule
- Planar phenylene
- Large coordination of Gd (8 O)
Rotation carboxylate groups 44.5 º

9. Fe-DCNQI coordination networks
NanoFrontMag Autoensamblado
J. Rodríguez-Fernández Y. Wang, M. Alcami, F. Martin,
R. Otero, J.M. Gallego and R. Miranda
J. Phys. Chem. C (Submitted)Fe (II) + DCNQI / Ag(111)
N
N
C
C
N
N
DCNQI / Ag(111)
Fe (II) + DCNQI / Ag(111)
320 K 380 K
a)
b)
c)
Geometry and Charge distributions DFT –PBE- (3,3,1) 4 Ag layers
Charge: Fe (+1.20) + DCNQI (-1.14)
Magnetic moment Fe 1.74 µB
Charge: Fe (+1.36) + DCNQI (-0.68)

10. S-intercalado Grafeno-Ru(0001)
NanoFrontMag Grafeno
M. Pisarra, C. Diaz, F. Martín
Exp: A. López de Parga, R. Miranda
4 fases S Ru(0001) Grafeno / S Ru(0001)
Interacción grafeno-superficie debil (𝑑 > 3Å)
𝑑𝑝(2×2)≈3.0Å 𝑑𝑝(√3×√3)≈3.3Å
𝑑𝐷𝑊𝑐𝑝≈3.3Å 𝑑𝑐(2×4)≈3.3Å
Moirè Pattern
d𝑝(2×2) 0.09Å 𝑑𝑝(√3×√3):0.02Å
d𝐷𝑊𝑐𝑝:0.05Å 𝑑𝑐(2×4):0.05Å

11. S-intercalado Grafeno-Ru(0001)
NanoFrontMag Grafeno
Estructura de bandas S Ru(0001)
Phys Rev B (en preparación)

12. NO Catalytic dissociation over Ru
NanoFrontMag NO- Catalysis
Jinggang Lan. Y. Wang, M. Alcamí, F. Martín
Experimental: R. Otero, R. Miranda
Master Thesis work
Surface (101)
NO adsorption
N & O adsorption
NO dissociation
N & O atomic chemisorption
and diffusion

13. Structure of charged fullerenes
NanoFrontMag Fullerenes
Y. Wang, S. Díaz-Tendero, M. Alcamí, F. Martín
Nature Chemistry, 7. 927-934 (2015)
J. Am. Chem. Soc. 138, 1551-1560 (2016).
Charged Fullerenes
Endohedral MetalloFullerenes (EMFs) Mq+@Cn
q-
Number Structural Isomers
C60X8 418.470 / C60X18 7.7 1012
C60 C56Cl10
C64Cl4
Exofullerenes: C2nX2m X=H, F, Cl, Br, CF3
Number Structural Isomers
C60 1812 / C120 1.671.471

14. Structure of endofullerenes
NanoFrontMag Fullerenes
Y. Wang, S. Díaz-Tendero, M. Alcamí, F. Martín
Nature Chemistry, 7. 927-934 (2015)
J. Am. Chem. Soc. 138, 1551-1560 (2016)
Phys. Chem. Chem. Phys. In press (2016).
Methodology based in extremely simple calculations
to predict relative stability isomers
Parameter: ΔCSI - Charge Stabilization Index
- Changes in electronic (π cloud) stability with respect neutral
- Structural train effects (pentagon-pentagon bonds)
Allowed us to explore around 3 millions possible structures
Identify the key factors governing fullerene stabilities
Structural motifs, aromaticity…
Invited talks
- ECAMP
- HCI
- Spanish-Japanese workshop

15. Antimonene
NanoFrontMag Antimonene
P. Ares, F. Aguilar-Galindo, D. Rodriguez-San-Miguel, S. Díaz-Tendero, M.
Alcamí, F. Martín, J. Gómez-Herrero and F. Zamora
Mechanical Isolation of Highly Stable Antimonene under Ambient Conditions
Adv. Mater. (Early view 2016)
Single/few-layer antimony flakes
Simulations
Dynamics room T / Solvation effects
Electronic structure 1 monolayer
- Bandgap in vacuum for 1 ML is 1.6 eV,
- Bandgap closes with T or solvent