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Structures and Stabilities of Carbon Chain Clusters Influenced by Atomic Antimony
Zhenjun Song1,2, Xiji Shao3, Wei Wu4
1School of Pharmaceutical and Chemical Engineering, Taizhou University, Taizhou 318000, China.
Molecules (Basel, Switzerland)
|February 11, 2023
Summary
This study reveals that carbon-antimony chains (CSb) exhibit unique electronic properties compared to pure carbon chains. Their ionization energies and electron affinities differ, with CSb chains showing a flat curve for ionization energy versus chain length.
Area of Science:
- Computational Chemistry
- Materials Science
- Quantum Chemistry
Background:
- Linear carbon chains (Cx) are known for their unique electronic and structural properties, including cumulene character and parity-dependent behaviors.
- The incorporation of heteroatoms like antimony (Sb) into carbon chains can significantly alter their electronic structure and bonding characteristics.
- Understanding the properties of mixed carbon-heteroatom chains is crucial for designing novel materials with tailored electronic and magnetic properties.
Purpose of the Study:
- To investigate the electronic and structural properties of linear neutral, cationic, and anionic carbon-antimony (CxSby) chains.
- To compare the adiabatic ionization energy (IE) and electron affinity (EA) trends of CxSby chains with those of pure carbon chains (Cx).
- To analyze the incremental binding energies and Wiberg Bond Index (WBI) to understand bonding strengths and stability in CxSby clusters.
Main Methods:
- Density Functional Theory (DFT) calculations were employed to determine the electronic and structural properties of CxSby chains.
- Adiabatic ionization energies (IE) and electron affinities (EA) were calculated for various chain lengths (n).
- Wiberg Bond Indices (WBI) were analyzed to quantify bond strengths and assess the cumulene character.
Main Results:
- The C-C bond lengths in CxSby chains are typical of cumulene structures with double bonds (1.255-1.336 Å).
- The adiabatic IE of CxSby decreased with increasing chain length (n) and showed a flat curve, unlike the stair-step pattern in Cx.
- CxSby chains exhibited lower IE than corresponding Cx chains, and their adiabatic EA did not show a parity effect, unlike pure carbon chains.
Conclusions:
- Antimony incorporation into carbon chains modifies their electronic properties, leading to distinct IE and EA behaviors compared to pure carbon chains.
- The incremental binding energies of CxSby show an even-odd alternation, which diminishes with increasing chain length.
- The Wiberg Bond Index (WBI) is a more reliable indicator of bonding strength in these systems than simple bond distance.
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