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Updated: Oct 24, 2025

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Search for Global Minimum Structures of (n = 1-15) Using xTB-Based Basin-Hopping Algorithm.

Min Zhou1,2, Yicheng Xu2, Yongliang Cui2

  • 1School of Physics and Electronic Information, Anhui Normal University, Wuhu, China.

Frontiers in Chemistry
|August 12, 2021
PubMed
Summary
This summary is machine-generated.

A new basin-hopping program efficiently finds global minimum structures for phosphorus cluster cations. This method is faster than DFT and reveals new, stable isomers and the role of pnicogen bonds.

Keywords:
atomic clustersbasin-hopping algorithmglobal optimizationphosphorus cluster cationspnicogen bondxTB method

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Chemistry

Background:

  • Determining global minimum structures of atomic clusters is computationally challenging.
  • Previous methods based on density functional theory (DFT) can be time-consuming.
  • Phosphorus cluster cations exhibit complex structural variations.

Purpose of the Study:

  • To develop and validate a novel, high-speed program for global minimum structure searching of atomic clusters.
  • To investigate the global minimum structures of phosphorus cluster cations (Pn, n=1-15).
  • To analyze the stability and bonding characteristics of identified phosphorus cluster structures.

Main Methods:

  • Development of a basin-hopping algorithm utilizing the xTB method for accelerated structure searching.
  • Unbiased structure searching to determine global minimum configurations of phosphorus cluster cations.
  • Subsequent geometry optimization using DFT for refined structural analysis of selected isomers.

Main Results:

  • The new program demonstrates significantly higher speed compared to DFT-based methods.
  • Global minimum structures for Pn (n=1-15) were identified, with new, more stable isomers found for n=5, 6, 8-12.
  • Structures for Pn (n=13-15) are reported for the first time; specific symmetries were identified for several stable isomers.
  • Pnicogen bonds were found to be crucial for the stabilization of these phosphorus clusters.

Conclusions:

  • The developed basin-hopping xTB program is an effective and robust tool for global minimum structure searches.
  • The study provides novel insights into the structural diversity and stability of phosphorus cluster cations.
  • The significant role of pnicogen bonds in stabilizing these clusters has been elucidated.