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Effects of monovacancy on Thermal Properties of Bilayer Graphene Nanoribbons by Molecular Dynamics Simulations

Journal of Thermal Science 2021年第6期30卷 1917-1924页

作者： YANG Ming ZHANG Xingli ZHANG Hang Institute of Engineering Thermophysics Chinese Academy of SciencesBeijing 100190China College of Mechanical and Electrical Engineering Northeast Forestry UniversityHarbin 150040China Department of Mechanical Engineering University of ColoradoBoulderCO80309USA

The monovacancy defect effect on thermal conductivity of bilayer graphene nanoribbons(BGNs)was investigated using non-equilibrium molecular dynamics(NEMD)simulations in this *** results demonstrate that the presence of monovacancy defect in BGNs reduces their thermal transport properties *** major finding of this work shows that the calculated thermal conductivity reduces approximately linearly with the raise of monovacancy *** contrast to the temperature-dependent thermal conductivity in perfect BGNs,the thermal conductivity of defected BGNs first increases and then decreases with the increasing *** addition,when the difference in the monovacancy density between two layers is larger,the thermal conductivity of BGNs is *** also calculated the phonon density of states,phonon relaxation time and participation ratio to provide a deeper understanding of the simulation *** investigation confirms that the BGNs-based nano-devices could be applied in thermal management by defect engineering.

关键词： monovacancy thermal conductivity molecular dynamics graphene nanoribbons

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Interaction of two symmetric monovacancy defects in graphene

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Chinese Physics B 2019年第4期28卷 300-304页

作者： Wen-Yan Xu Li-Zhi Zhang Li Huang Yan-De Que Ye-Liang Wang Xiao Lin Shi-Xuan Du Institute of Physics & University of Chinese Academy of Sciences Chinese Academy of Sciences Suzhou Saibao Calibration Technology Co. Ltd.

We investigate the interactions between two symmetric monovacancy defects in graphene grown on Ru(0001) after silicon intercalation by combining first-principles calculations with scanning tunneling microscopy(STM). First-principles calculations based on free-standing graphene show that the interaction is weak and no scattering pattern is observed when the two vacancies are located in the same sublattice of graphene, no matter how close they are, except that they are next to each other. For the two vacancies in different sublattices of graphene, the interaction strongly influences the scattering and new patterns' emerge, which are determined by the distance between two vacancies. Further experiments on silicon intercalated graphene epitaxially grown on Ru(0001) shows that the experiment results are consistent with the simulated STM images based on free-standing graphene, suggesting that a single layer of silicon is good enough to decouple the strong interaction between graphene and the Ru(0001) substrate.

关键词： monovacancy defect graphene density functional theory STM

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Effect of monovacancy Defects on Adsorbing of CO, CO<sub>2</sub>, NO and NO<sub>2</sub>on Carbon Nanotubes: First Principle Calculations

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Journal of Surface Engineered Materials and Advanced Technology 2013年第4期3卷 287-294页

作者： Ahlam A. EL-Barbary Gehan H. Ismail Afaf M. Babeer Physics Department Ain Shams University Cairo Egypt Physics Department Faculty of Science Jazan University Jazan KSA.

We have applied density functional theory to investigate different types of carbon nanotubes (armchair (4,4)CNT and zig-zag (7,0)CNT) as sensors of some pollutant gas molecules, especially CO, CO2, NO and NO2. We show, for the first time, that the adsorption of pollutant gas molecules on carbon nanotubes are improved by introducing the monovacancy defects on the surfaces of (7,0)CNT. The adsorption energies, the optimal adsorption positions and the orientation of these gas molecules on the surfaces of carbon nanotubes are studied. It is found that the most adsorbed pollutant gas is NO molecule on (7,0)CNT.

关键词： Carbon Nanotubes DFT Sensor monovacancy Defects

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