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A permanent electric dipole orients itself along an external electric field. This rotation can be quantified by defining the potential energy because the external torque does work in rotating it. Then, the potential energy is minimum at the parallel configuration and maximum at the antiparallel configuration. While the former is a stable equilibrium, the latter is an unstable equilibrium.
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A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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Crystal Field Theory
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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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Interfacial electrochemical methods focus on the phenomena occurring at the boundary between an electrode and a solution, as opposed to bulk methods that concentrate on the solution's overall properties. These interfacial methods are classified as either static or dynamic based on the presence of a nonzero current in the electrochemical cell and the consistency of analyte concentrations. Static methods, such as potentiometry, measure the cell's potential without any significant current...
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Polymorphism mediated by electric fields: a first principles study on organic/inorganic interfaces.

Johannes J Cartus1, Andreas Jeindl1, Anna Werkovits1

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Electric fields can control the formation of different molecular structures at organic/inorganic interfaces. This study shows electric fields can shift phase transitions by 100 K, enabling access to desired polymorphs.

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Area of Science:

  • Surface science
  • Materials science
  • Physical chemistry

Background:

  • Organic/inorganic interfaces exhibit polymorphism, with properties varying by structure.
  • Polymorph formation depends on environmental factors like temperature and pressure.
  • Many desired polymorphs are inaccessible under typical experimental conditions.

Purpose of the Study:

  • To investigate the use of electric fields to control polymorph formation at organic/inorganic interfaces.
  • To analyze how electric fields alter the energy landscape of interface systems.
  • To demonstrate the accessibility of specific polymorphs using electric fields.

Main Methods:

  • First-principles calculations
  • Machine-learning based structure search algorithm
  • Ab initio thermodynamics

Main Results:

  • Electric fields can be used as an additional control parameter for polymorph formation.
  • The energy landscape of the tetracyanoethylene (TCNE) on Cu(111) interface system is modified by electric fields.
  • Electric fields can shift the phase transition temperature between standing and lying TCNE polymorphs by up to 100 K.

Conclusions:

  • Electric fields offer a novel approach to tune and access specific polymorphs at organic/inorganic interfaces.
  • This method enhances control over the properties of interface systems by manipulating structure.
  • The findings pave the way for designing materials with tailored properties through electric field control.