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Like Charges Attract?

Tianshan Zhao1,2, Jian Zhou2, Qian Wang1,2

  • 1Center for Applied Physics and Technology, College of Engineering, Peking University, Key Laboratory of High Energy Density Physics Simulation, and IFSA Collaborative Innovation Center, Ministry of Education , Beijing 100871, China.

The Journal of Physical Chemistry Letters
|June 29, 2016
PubMed
Summary
This summary is machine-generated.

Two negatively charged B12I9(-) monoanions unexpectedly attract and form a stable B24I18(2-) moiety. This finding explains recent experimental observations and challenges conventional electrostatic principles.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Physical Chemistry

Background:

  • Conventional electrostatic interactions predict repulsion between like-charged ions.
  • The recent experimental observation of spontaneous B24I18(2-) formation requires explanation.

Purpose of the Study:

  • To investigate the interaction between negatively charged B12I9(-) monoanions.
  • To elucidate the mechanism behind the formation of the stable B24I18(2-) moiety.
  • To explore the stability and formation barriers of related B12X9(-) derived structures.

Main Methods:

  • Multiscale first-principles calculations were employed to study ion interactions.
  • Ab initio molecular dynamics simulations were used to confirm structural stability at elevated temperatures.
  • A simple electrostatic model was developed to analyze interaction forces.

Main Results:

  • Two B12I9(-) monoanions exhibit attractive forces, forming a stable B24I18(2-) moiety.
  • The B24I18(2-) moiety demonstrates remarkable stability up to 1500 K.
  • Other B12X9(-) derived B24X18(2-) moieties are stable but possess high energy barriers, hindering experimental observation, except for B24Au18(2-).

Conclusions:

  • The unusual attraction is attributed to competing dipole-dipole interactions from the aspherical monoanions and charge repulsion.
  • This study provides a theoretical explanation for the spontaneous formation of B24I18(2-) observed experimentally.
  • The findings offer insights into the complex interplay of electrostatic and structural factors governing ion assembly.