Density functional theory based calculations of the transfer integral in a redox-active single-molecule junction

We carry out first-principles calculations based on density functional theory and non-equilibrium Green’s function to investigate the electronic transport properties of a diarylethene-based molecule sandwiched between two Au electrodes. This molecular switch can be reversed between open and close forms by using light stimulation. We analyze the switch behavior of these two forms through the current–voltage curves, transmission spectra and molecular projected self-consistent Hamiltonian. It has been found that the current of the close form is significantly larger than the open form, and there is a large and stable switch ratio in a wide bias window. This result indicates that this molecule can become one of the good candidates for optical molecular switch in the future.

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Evolution of local conductance pathways in a single-molecule junction studied using the three-dimensional dynamic probe method

Nanoscale ◽

10.1039/c9nr00717b ◽

2019 ◽

Vol 11 (13) ◽

pp. 5951-5959 ◽

Cited By ~ 1

Author(s):

Atsushi Taninaka ◽

Shoji Yoshida ◽

Yoshihiro Sugita ◽

Osamu Takeuchi ◽

Hidemi Shigekawa

Keyword(s):

Single Molecule ◽

Density Functional ◽

Three Dimensional ◽

Probe Method ◽

Molecular Structures ◽

Functional Theory ◽

Molecule Junction ◽

Single Molecule Junction ◽

Transmission Pathways ◽

Local Transmission

By combining a three-dimensional dynamic probe method with density functional theory, it has become possible to simultaneously consider the effect of the dynamics of molecular structures and the bonding states at the electrodes on the local transmission pathways and conductance.

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Redox-Active Dysprosium Single-Molecule Magnet: Spectro-Electrochemistry and Theoretical Investigations

Magnetochemistry ◽

10.3390/magnetochemistry5030046 ◽

2019 ◽

Vol 5 (3) ◽

pp. 46 ◽

Cited By ~ 1

Author(s):

Guglielmo Fernandez Garcia ◽

Vincent Montigaud ◽

Lucie Norel ◽

Olivier Cador ◽

Boris Le Guennic ◽

...

Keyword(s):

Single Molecule ◽

Density Functional ◽

Functional Theory ◽

Single Molecule Magnet ◽

Complete Active Space ◽

Consistent Field ◽

Redox Active ◽

Theoretical Investigations ◽

Td Dft ◽

Self Consistent Field

The mononuclear single-molecule magnet (SMM) [Dy(tta)3(L)]⋅C6H14 (1) (where tta− = 2-thenoyltrifluoroacetonate and L = 4,5-bis(propylthio)-tetrathiafulvalene-2-(2-pyridyl)benzimidazole-methyl-2-pyridine) was studied by spectro-electrochemistry. The resulting electronic spectra of the three oxidation states 1, 1+∙, and 12+ were rationalized by time-dependent density functional theory (TD-DFT) calculations starting from the DFT optimized structures. The modulation of the magnetic anisotropy of the DyIII center upon oxidation was also inspected at the Complete Active Space Self-Consistent Field (CASSCF) level of calculation.

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Magnetic Properties of Largest-Spin Single Molecule Magnets: Mn17Complexes—A Density Functional Theory Approach

Inorganic Chemistry ◽

10.1021/ic1014253 ◽

2010 ◽

Vol 49 (20) ◽

pp. 9641-9648 ◽

Cited By ~ 31

Author(s):

Eduard Cremades ◽

Eliseo Ruiz

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Single Molecule ◽

Density Functional ◽

Theory Approach ◽

Single Molecule Magnets ◽

Functional Theory

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Mitigating oxygen release in anionic-redox-active cathode materials by cationic substitution through rational design

Journal of Materials Chemistry A ◽

10.1039/c8ta06296j ◽

2018 ◽

Vol 6 (47) ◽

pp. 24651-24659 ◽

Cited By ~ 3

Author(s):

Thomas A. Wynn ◽

Chengcheng Fang ◽

Minghao Zhang ◽

Haodong Liu ◽

Daniel M. Davies ◽

...

Keyword(s):

Density Functional Theory ◽

Cathode Materials ◽

Density Functional ◽

Rational Design ◽

Oxygen Release ◽

Functional Theory ◽

Layered Oxide ◽

Substitutional Doping ◽

Redox Active ◽

Cationic Substitution

Density functional theory is coupled with experiment to explore the ability of substitutional doping to improve oxygen stability in Li-rich layered oxide bulk.

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A density functional theory approach to the magnetic properties of a coupled single-molecule magnet (Mn7)2 complex — An entangled qubit pair candidate

Canadian Journal of Chemistry ◽

10.1139/cjc-2012-0548 ◽

2013 ◽

Vol 91 (9) ◽

pp. 866-871 ◽

Cited By ~ 1

Author(s):

Silvia Gómez-Coca ◽

Eliseo Ruiz

Keyword(s):

Density Functional Theory ◽

Single Molecule ◽

Exchange Coupling ◽

Density Functional ◽

Relative Strength ◽

Coupling Constants ◽

Basis Set ◽

Theory Approach ◽

Functional Theory ◽

Spin Configuration

The exchange coupling constants of a Mn14 complex constituted by two weakly coupled Mn7 moieties were calculated using two different density functional theory (DFT) approaches: the Perdew–Burke–Ernzerhof (PBE) functional with a numerical basis set and the hybrid Becke, three-parameter Lee–Yang–Parr (B3LYP) functional employed with a Gaussian basis set. The sign and relative strength of the exchange coupling constants calculated with both methods were consistent; as expected, the values calculated with the PBE functional were slightly overestimated, as corroborated by comparison with the experimental magnetic susceptibility curve. Both methods gave a ground spin configuration of S = 3/2 for the Mn7 moiety, which was weakly antiferromagnetically coupled with the other Mn7 fragment, leading to an S = 0 ground spin configuration for the entire Mn14 complex.

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Redox-Active Heteroacene Chromophores Derived from a Non-Linear Aromatic Diimide

10.26434/chemrxiv.8236466.v1 ◽

2019 ◽

Cited By ~ 1

Author(s):

Stella Luo ◽

Kellie Stellmach ◽

Stella Ikuzwe ◽

Dennis Cao

Keyword(s):

Density Functional Theory ◽

Nucleophilic Substitution ◽

Building Block ◽

Density Functional ◽

Organic Materials ◽

Density Functional Theory Calculations ◽

Differential Pulse ◽

Fine Tuning ◽

Functional Theory ◽

Redox Active

<div>This work describes a three-step chromatography-free protocol for the synthesis of a novel organic materials</div><div>building block, dichlorinated mellophanic diimide (MDI), that is shown to undergo nucleophilic substitution</div><div>with a variety of ortho disubstituted benzenes to yield a series of chromophores. Furthermore, 1,2,4,5-</div><div>tetrasubstituted benzenes can be used to synthesize tetraimide heteropentacene derivatives endcapped by</div><div>MDI motifs. The fine-tuning effects of heteroatom identity were investigated by UV-Vis and fluorescence</div><div>spectroscopy, cyclic and differential pulse voltammetries, and density functional theory calculations. Oxidation</div><div>of diamino MDI derivatives yields di- and tetraimide functionalized azaacenes with significantly lowered LUMO</div><div>levels (down to –4.49 eV), narrowed bandgaps (down to 1.81 eV), and high molar absorptivities (up to 84,000</div><div>M<sup>–1</sup> cm<sup>–1</sup>).</div>

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Enhanced coupling through π-stacking in imidazole-based molecular junctions

Chemical Science ◽

10.1039/c9sc03760h ◽

2019 ◽

Vol 10 (43) ◽

pp. 9998-10002 ◽

Cited By ~ 3

Author(s):

Tianren Fu ◽

Shanelle Smith ◽

María Camarasa-Gómez ◽

Xiaofang Yu ◽

Jiayi Xue ◽

...

Keyword(s):

Density Functional Theory ◽

Single Molecule ◽

Scanning Tunneling Microscope ◽

Density Functional ◽

Molecular Junctions ◽

Scanning Tunneling ◽

Break Junction ◽

Functional Theory ◽

Tunneling Microscope ◽

Single Molecule Junctions

We demonstrate that imidazole based π–π stacked dimers form strong and efficient conductance pathways in single-molecule junctions using the scanning-tunneling microscope-break junction (STM-BJ) technique and density functional theory-based calculations.

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