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<p>We reinvestigated some archetypical hyperlithiated mono-carbon clusters within the electron localization function (ELF) topology. We show that despite the high coordination number, the central atom (C) always obeys the octet rule. In the Li<sub>6</sub>C cluster, two delocalized electrons can be localized by adding one or two lithium atoms. For clusters larger than Li<sub>8</sub>C, the coordination number increases from six to seven, with a first coordination sphere formed by lithium cations, while those in the second sphere are lithium anions. Indeed, we found no disynaptic attractor (related to the standard di-center-di-electron covalent bond) nor any trisynaptic attractor (related to the three-center-di-electron bond) within the hyperlithiated Li<sub>n</sub>C compounds.</p> Graphical abstract <p></p>

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How are valence electrons distributed in hyperlithiated carbon clusters? an answer from the electron localization function topology

  • 期刊论文

  • 发表日期：

    2025年12月29日

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  • Bruno Madebène,
  • Julien Pilmé,
  • Peter Reinhardt,
  • Mohammad Esmaïl Alikhani

摘要

We reinvestigated some archetypical hyperlithiated mono-carbon clusters within the electron localization function (ELF) topology. We show that despite the high coordination number, the central atom (C) always obeys the octet rule. In the Li6C cluster, two delocalized electrons can be localized by adding one or two lithium atoms. For clusters larger than Li8C, the coordination number increases from six to seven, with a first coordination sphere formed by lithium cations, while those in the second sphere are lithium anions. Indeed, we found no disynaptic attractor (related to the standard di-center-di-electron covalent bond) nor any trisynaptic attractor (related to the three-center-di-electron bond) within the hyperlithiated LinC compounds.

Graphical abstract