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2003-2022 全部
为您找到包含“first-principles calucations”的内容共3

LI Feng,KAN Erjun,LU Ruifeng,XIAO Chuanyun,DENG Kaiming,SU Haibin

First-principles calculations are performed to investigate the unzipping mechanism of carbon nanotubes (CNTs) into narrow graphene nanoribbons (GNRs) upon oxidation. By treating possible adsorptive structures, we found that oxygen atoms prefer to form epoxy chains on the nanotubes, and direct formation of epoxy pairs is not favorable in energy. Upon further oxidation, epoxy pair tears CNT up from an edge position with an energy barrier of 0.59 eV, and the following steps of unzipping CNT become much easier because of the stress induced by the carbonyl pair. Our results suggest that high-quality narrow GNRs may be produced easier by direct oxidation of CNTs.

2014-05-22

Special Foundation for Ph.D. Programs of the Ministry of Education of China (No. 20103219110032

Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Division of Materials Science, NanYang Technological University, 50 NanYang Avenue, 639798, Singapore

#Materials Science#

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LI Feng,LU Ruifeng,WU Haiping,KAN Erjun,XIAO Chuanyun,DENG Kaiming,Don E. Ellis

Density functional theory calculations and first-principles molecular dynamics (MD) simulations have been performed to examine the strain effect on the colossal oxygen ionic conductivity in selected sandwich structures of zirconia electrolytes. For the KTaO3/YSZ/KTaO3 sandwich structure with 9.7% lattice mismatch, transition state calculations indicate that the strain effect changes the oxygen migration pathways from straight line into zigzag form and reduces the energy barrier by 0.2 eV. On the basis of our computational results, a possible oxygen ion diffusion highway is suggested. By finite-temperature MD simulations, an activation barrier of 0.33 eV is obtained, corresponding to an oxygen ionic conductivity which is 6.4×107 times higher than that of the unstrained bulk zirconia at 500 K. A nearly linear relationship is identified between the energy barrier and the lattice mismatch in the sandwich structures.

2014-05-22

Special Foundation for Ph.D. Programs of the Ministry of Education of China (No. 20103219110032

Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Physics and Astronomy, Northwestern University, Evanston, IL 60208, USA

#Materials Science#

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LI Feng,LU Ruifeng,YAO Qiushi,KAN Erjun,LIU Yuzhen,WU Haiping,YUAN Yongbo,XIAO Chuanyun,DENG Kaiming

The successful synthesis and outstanding properties of graphene have promoted strong interest in studying hypothetical graphene-like silicon sheet (silicene). Very recently, two-dimensional silicon nanosheet (Si-NS) stabilized by hexyl groups was reported in experiment. We here present an atomic-level investigation of the geometric stability and electronic properties of Si-NS, by density functional calculations and molecular dynamics simulations. The most stable structure of the hexyl-modified Si-NS corresponds to the one in which the hexyl groups are regularly attached to both sides of the sheet, with the periodicity of the hexyl groups on the sheet being 7.17 ?, in good agreement with the experimental value of 7.1 ?. The electrostatic repulsion effect of the hexyl groups could be an important reason for the favorable structure. The electronic structure of the hexyl-modified Si-NS shows a direct band gap that is not sensitive to the length of the alkyl group but sensitive to the strain effect which can be used to tune the gap continuously within the whole strain range we considered. Finally, both the first-principles and the force-field based molecular dynamics simulations show that the most stable structure of the hexyl-modified Si-NS could maintain its geometric configuration up to 1000 K.

2014-05-30

Special Foundation for Ph.D. Programs of the Ministry of Education of China (No. 20103219110032

Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China,Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China

#Materials Science#

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