Film growth by polyatomic C2H5+ bombarding a diamond (100) surfaces: Molecular dynamics study

Lu, Xionggang; Qin, Yong-Mei; Ning, Jian; Zhou, Tong; Deng, Chaoyong; Meng, Ch.; Qiu, Qi; Gou, Fujun; Zhang, Chuanwu; Yan, Ying; Jiang, Ming

doi:10.1016/j.nimb.2009.06.059

Cited by 3 publications

(1 citation statement)

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“…In the work of Quan et al [21], a similar linear relationship was found between hydrogen content in the film and in the source by simulating the growth of a-C:H films from CH radicals. Lu et al [22] investigated the deposition process of polyatomic C 2 H 5 + ions on diamond (100) surfaces, showing that with increasing incident energy the ratio of C/H increased and a transition from sp 3 -rich to sp 2 -rich film was observed. Wang et al [10] studied the role of CH 4 /Ar ratio in source gas in hydrogen content, sp 3 /sp 2 ratio and microstructure of a-C:H films.…”

Section: Introductionmentioning

confidence: 99%

Growth mechanism of hydrogenated amorphous carbon films: Molecular dynamics simulations

Chen

Zhu

et al. 2014

Surface and Coatings Technology

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Section: Introductionmentioning

confidence: 99%

Growth mechanism of hydrogenated amorphous carbon films: Molecular dynamics simulations

Chen

Zhu

et al. 2014

Surface and Coatings Technology

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Classical Reactive Molecular Dynamics Implementations: State of the Art

2012

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Reactive molecular dynamics (RMD) implementations equipped with force field approaches to simulate both the time evolution as well as chemical reactions of a broad class of materials are reviewed herein. We subdivide the RMD approaches developed during the last decade as well as older ones already reviewed in 1995 by Srivastava and Garrison and in 2000 by Brenner into two classes. The methods in the first RMD class rely on the use of a reaction cutoff distance and employ a sudden transition from the educts to the products. Due to their simplicity these methods are well suited to generate equilibrated atomistic or material‐specific coarse‐grained polymer structures. In connection with generic models they offer useful qualitative insight into polymerization reactions. The methods in the second RMD class are based on empirical reactive force fields and implement a smooth and continuous transition from the educts to the products. In this RMD class, the reactive potentials are based on many‐body or bond‐order force fields as well as on empirical standard force fields, such as CHARMM, AMBER or MM3 that are modified to become reactive. The aim with the more sophisticated implementations of the second RMD class is the investigation of the reaction kinetics and mechanisms as well as the evaluation of transition state geometries. Pure or hybrid ab initio, density functional, semi‐empirical, molecular mechanics, and Monte Carlo methods for which no time evolution of the chemical systems is achieved are excluded from the present review. So are molecular dynamics techniques coupled with quantum chemical methods for the treatment of the reactive regions, such as Car–Parinello molecular dynamics.

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Energy and spectrum of BeO molecule under the electric field from different directions

Ming¹,

Gou²,

Anying³

et al. 2010

Acta Phys. Sin.

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Based on the density functional theory DFT/ B3LYP at 6-311g level, the ground states of BeO molecule are optimized. The effects of electric field on the bond length, the system energy, the charge distribution, the energy levels, the HOMO-LUMO gaps and the infrared spectrum of BeO molecule are studied. The results indicate that the bond length of BeO molecule increass,but the system energy decreases as the external electric field increases from 0.0 to 0.05 a.u. At the same time, the energy gaps between the HOMO and LUMO become separated with the increase of electric field. It shows that the structure of BeO molecule is steady under external electric field so that oxygen atom in BeO is difficult to combine with hydrogen atom escaping from the reactor.

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Film growth by polyatomic C2H5+ bombarding a diamond (100) surfaces: Molecular dynamics study

Cited by 3 publications

References 20 publications

Growth mechanism of hydrogenated amorphous carbon films: Molecular dynamics simulations

Growth mechanism of hydrogenated amorphous carbon films: Molecular dynamics simulations

Classical Reactive Molecular Dynamics Implementations: State of the Art

Energy and spectrum of BeO molecule under the electric field from different directions

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