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Updated: Apr 26, 2026

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
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Theoretical study on experimentally detected Sc2S@C84.

Chong Zhao1, Dan Lei, Li-Hua Gan

  • 1Southwest University, School of Chemistry & Chemical Engineering, Beibei, Chongqing, 400715 (China), Fax: (+) 86-23-68254000.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
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PubMed
Summary
This summary is machine-generated.

Scandium sulfide clusters within a fullerene cage (Sc(2)S@C(84)) have been computationally studied. DFT calculations reveal favored isomers and electronic properties, aiding experimental identification of this novel endohedral fullerene.

Keywords:
density functional calculationsfullerenesmolecular orbitalsquantum chemistryscandium

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Area of Science:

  • Computational chemistry
  • Materials science
  • Nanotechnology

Background:

  • Endohedral fullerenes containing metal sulfides are of recent interest.
  • Structural characterization of Sc(2)S@C(84) remains elusive.
  • Understanding the stability and electronic properties of these complexes is crucial.

Purpose of the Study:

  • To computationally investigate the structural and electronic properties of Sc(2)S@C(84).
  • To identify the most stable isomers and their formation conditions.
  • To provide theoretical data supporting experimental characterization.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • Molecular orbital analysis.
  • Quantum Theory of Atoms in Molecules (QIAM) analysis.

Main Results:

  • The favored isomer of Sc(2)S@C(84) shares the cage structure with Sc(2)C(2)@C(84).
  • A high-energy isomer violating the isolated-pentagon rule exhibits significant kinetic stability and a wide HOMO-LUMO gap.
  • Sc(2)S@C(84):51575 becomes favored at temperatures above 2,800 K, transforming into the most stable isomer.
  • Electron transfer from Sc(2)S to the C(84) cage is approximately four electrons.
  • Covalent interactions exist between Sc(2)S and the C(84) cage.

Conclusions:

  • DFT calculations predict stable isomers of Sc(2)S@C(84) with distinct electronic properties.
  • High-temperature conditions favor specific isomers, indicating potential for controlled synthesis.
  • Theoretical IR spectra are provided to assist in the experimental identification of Sc(2)S@C(84).