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4 article(s) from Künzel, Daniela

Influence of the solvent on the stability of bis(terpyridine) structures on graphite

Daniela Künzel and
Axel Groß

Beilstein J. Nanotechnol. 2013, 4, 269–277, doi:10.3762/bjnano.4.29

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Figure 1: Structure of the 3,3′-BTP molecule.

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Figure 2: Structural models used to derive the free enthalpy of adsorption of a dissolved molecule: (a) adsor...

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Figure 3: Force-field molecular dynamics densities of water and TCB at 298 K. Experimental values for water a...

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Figure 4: Equilibrium distance and interaction energy for water dimers, calculated with different force field...

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Figure 5: Force field molecular dynamics result for the free energy of solvation E_solv for pyridine and benze...

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Figure 6: Force-field molecular dynamics result for the free energy of solvation E_solv for 3,3′-BTP in water ...

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Figure 7: Adsorption energy of a 3,3′-BTP molecule on graphite: under vacuum conditions and at the solid/liqu...

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Figure 8: Structural models of the different 3,3′-BTP surface structures that have been observed at the liqui...

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Figure 9: Plot of the free adsorption enthalpy of different 3,3′-BTP phases against the chemical potential ob...

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Full Research Paper

Published 22 Apr 2013

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Septipyridines as conformationally controlled substitutes for inaccessible bis(terpyridine)-derived oligopyridines in two-dimensional self-assembly

Daniel Caterbow,
Daniela Künzel,
Michael G. Mavros,
Axel Groß,
Katharina Landfester and
Ulrich Ziener

Beilstein J. Nanotechnol. 2011, 2, 405–415, doi:10.3762/bjnano.2.46

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Figure 1: Nine possible constitutional BTP isomers with the four already described in literature (in red) [6,7] an...

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Scheme 1: Synthetic pathway to BTPs (1–5). i) Cu₂O, isoamylnitrite, benzene, 100 °C, 3 h; ii) (1-ethoxy)-viny...

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Figure 2: The synthetically unavailable 3,2'-BTP (left), which is representative of the other inaccessible BT...

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Scheme 2: Synthetic pathway to PhSpPys (12–16). i) Cu₂O, isoamylnitrite, benzene, 100 °C, 3 h; ii) (1-ethoxy)...

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Figure 3: a) 15 × 15 nm² STM image (I_set = 14 pA, V_set = −0.64 V) of 2,2'-BTP (5) at the HOPG/TCB interface [a...

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Figure 4: Hydrogen bonding motif of 2,2'-BTP (5) (left) and of 2,4'-BTP (2) [6,7] (right) found experimentally; th...

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Figure 5: Adsorbate structures of 2,4'-BTP (2) (left) and 2,2'-BTP (5) (right) in the square symmetric struct...

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Figure 6: a) 15 × 15 nm² STM image (I_set = 3.41 nA, V_set = −660 mV) of 2,2'-PhSpPy (14) at the HOPG/TCB inter...

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Figure 7: a) 15 × 15 nm² STM image (I_set = 14.5 pA, V_set = −610 mV) of 3,3'-PhSpPy (15) at the HOPG/TCB inter...

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Figure 8: Electronic properties for 3,3'-BTP (3) (top) and 3,3'-PhSpPy (15) (bottom). (a) Electrostatic poten...

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Figure 9: a) 16 × 16 nm² STM image (I_set = 2.1 nA, V_set = −0.60 V) of 2,3'-PhSpPy (13) at the HOPG/TCB interf...

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Figure 10: a) 15 × 15 nm² STM image (I_set = 2.51 nA, V_set = −600 mV) of 4,3'-PhSpPy (16) at the HOPG/TCB inter...

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Figure 11: a) 15 × 15 nm² STM image (I_set = 23.5 pA, V_set = −580 mV) of 2,4'-PhSpPy (12) at the HOPG/TCB inter...

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Full Research Paper

Published 26 Jul 2011

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Simulation of bonding effects in HRTEM images of light element materials

Simon Kurasch,
Jannik C. Meyer,
Daniela Künzel,
Axel Groß and
Ute Kaiser

Beilstein J. Nanotechnol. 2011, 2, 394–404, doi:10.3762/bjnano.2.45

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Figure 1: Analysis of atomic contrast for different TEM conditions at 80 kV obtained using a code of E. Kirkl...

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Figure 2: WIEN2k starting potential (red) compared to Doyle–Turner (black) and Kirkland (green) potentials. T...

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Figure 3: Projected potential near the core at very high resolution (green line). The blue boxes indicate the...

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Figure 4: Relaxed structure model of boron and oxygen substitution in graphene. Bond lengths are given in Å.

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Figure 5: Analysis of the projected electron charge density of the boron (top) and oxygen substitution in gra...

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Figure 6: Analysis of the projected potential of the boron (top) and oxygen substitution in graphene (bottom ...

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Figure 7: TEM image simulation of boron substitution in graphene for an electron energy of 80 keV. The upper ...

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Figure 8: TEM image simulation of oxygen substitution in graphene for the same conditions used in Figure 7.

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Figure 9: Difference between the 3d electron charge density (center column) and the 3d electrostatic potentia...

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Figure 10: TEM image simulation of an oxygen adatom on graphene for 80 kV. The first row is for Scherzer condi...

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Published 19 Jul 2011

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Intermolecular vs molecule–substrate interactions: A combined STM and theoretical study of supramolecular phases on graphene/Ru(0001)

Michael Roos,
Benedikt Uhl,
Daniela Künzel,
Harry E. Hoster,
Axel Groß and
R. Jürgen Behm

Beilstein J. Nanotechnol. 2011, 2, 365–373, doi:10.3762/bjnano.2.42

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Figure 1: (a) Defect free graphene/Ru(0001) surface with typical moiré superstructure (U_T = −1.30 V, I_T = 60 ...

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Figure 2: (a) Schematic and (b) space filling models with lateral dimensions of 3,3'-BTP. (c) Schematics and ...

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Figure 3: (a) STM image of 3,3'-BTP molecules on graphene (U_T = −2.36 V, I_T = 30 pA, T = 115 K, 35 nm × 35 nm...

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Figure 4: Sequence of time resolved images recorded at 2 fps showing every 10th image (time between single fr...

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Figure 5: (a) Sub-monolayer of PTCDA on graphene/Ru(0001) (U_T = −0.61 V, I_T = 180 pA, T = 125 K, 49 nm × 49 n...

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Figure 6: Optimized structure of PTCDA in (a) the valley position and (b) the hill position.

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Full Research Paper

Published 12 Jul 2011

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