Theoretical investigation on isomer formation probability and free energy of small C clusters

Lin, Zheng‐Zhe

doi:10.1088/1674-1056/24/6/068201

Chinese Phys. B

2015

DOI: 10.1088/1674-1056/24/6/068201

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Theoretical investigation on isomer formation probability and free energy of small C clusters

Zheng‐Zhe Lin¹

Abstract: Molecular dynamics simulations and free energy calculations were employed to investigate the evolution, formation probability, detailed balance and isomerization rate of small C cluster isomers at 2500 K. For C 10 , the isomer formation probability predicted by free energy is in good agreement with molecular dynamics simulation. However, for C 20 , C 30 and C 36 , the formation probability predicted by free energy is not in agreement with molecular dynamics and the detailed balance does not hold, indicating th… Show more

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2016

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Collision reactions of CH radical on diamond and their effects on the carbon film growth

宋青¹,

权伟龙²,

冯田均³

et al. 2016

Acta Phys. Sin.

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The growth mechanism of hydrogenated carbon films in plasma-enhanced chemical vapor deposition (PECVD) is complicated and much attention has to be paid to it for the unique properties of carbon films. In this paper molecular dynamics simulations are carried out to illustrate the collision behaviors of CH radical on the clear and hydrogenated diamond (111) surface with varying incident energy (from 1.625 to 65 eV), aiming at the growth mechanism of hydrogenated carbon film by PECVD. Our simulations show that the behaviors of incident CH radical can be divided into adsorbing, rebounding, reaction releasing one H atom and reaction releasing two H atoms, while the reaction releasing one H2molecule rarely occurs. At low incident energy, selective adsorption of CH at unsaturated surface C site is the dominated growth mechanism since no reactions can conduct. Such growth model results in films with rough surface, high hydrogen fraction, and loose structure. As the incident energy increases, two chemical reactions that one releases one H atom and the other releases two H atoms are important. Caused by these reactions, the saturated C site in the surface will be transferred into unsaturated one, so that it can further adsorb subsequently incident CH radicals. The occurrence of these reactions makes films grow more uniformly, leading to the smoothness and dense structure of the films. The hydrogen fraction in the films will be reduced by these reactions. To confirm the above growth mechanism, the carbon film growth from CH radicals are then simulated. The film obtained with low energy (3.25 eV) CH radicals is found to be loose, rough, and have many carbon chains with adsorbed hydrogen atoms on the surfaces, while the film produced with high energy (39 eV) radicals are dense, smooth and the chains on the surfaces are short and have less hydrogens. On the other hand, most of the C atoms in the films deposited with low energy have one H atom as coordination, while for high energy most of C atoms in the films have no H atom as coordination. These observations agree well with the proposed growth mechanism. The destruction effects caused by the incident CH radicals are also analyzed based on the variation of the sp2-C and sp3-C in the films.

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Collision reactions of CH radical on diamond and their effects on the carbon film growth

宋青¹,

权伟龙²,

冯田均³

et al. 2016

Acta Phys. Sin.

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show abstract

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Theoretical investigation on isomer formation probability and free energy of small C clusters

Cited by 1 publication

References 25 publications

Collision reactions of CH radical on diamond and their effects on the carbon film growth

Collision reactions of CH radical on diamond and their effects on the carbon film growth

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