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Hydrogen quenches the size effects in carbon clusters
José I Martínez1, Julio A Alonso
1Materials Science Factory, Dept. Surfaces, Coatings and Molecular Astrophysics, Institute of Material Science of Madrid (ICMM-CSIC), Sor Juana Inés de la Cruz 3, ES-28049 Madrid, Spain. joseignacio.martinez@icmm.csic.es.
Physical Chemistry Chemical Physics : PCCP
|May 9, 2019
Summary
Atomic clusters exhibit size-dependent properties, but hydrogen saturation in carbon clusters forming alkanes smooths these variations. This study reveals how alkanes quench size effects in carbon clusters.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Materials Science
Background:
- Atomic clusters display unique properties that vary non-smoothly with size (N).
- Understanding these size dependencies is crucial for predicting cluster behavior and designing new materials.
Purpose of the Study:
- To investigate how saturation with hydrogen in carbon clusters (CN) affects their size-dependent properties.
- To rationalize the loss of size dependence upon formation of linear alkanes (CNH2N+2).
Main Methods:
- Computational study of neutral CN and cationic C+N carbon clusters.
- Analysis of properties including bond lengths, structure, stability, ionization energy, and reactivity index.
- Comparison of properties between bare carbon clusters and hydrogen-saturated alkanes.
Main Results:
- Bare carbon clusters (CN, C+N) show significant, non-smooth variations in properties with cluster size.
- Hydrogen saturation in carbon clusters to form alkanes (CNH2N+2) leads to smooth, minor variations in properties with size.
- Properties like ionization potential and electron affinity oscillate significantly as hydrogen atoms are added to fixed-size carbon clusters.
Conclusions:
- Interaction with hydrogen to form alkanes effectively "quenches" the intrinsic size-dependent features of carbon clusters.
- The transition from size-dependent clusters to size-independent alkanes involves complex oscillatory behavior as hydrogen is added.
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