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国家自然科学基金(NZ12136)

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发文基金:国家自然科学基金国家重点基础研究发展计划更多>>
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New Solution Method of Pi-Orbital Axis Vector and Its Applications in Fullerenes and Carbon Nanotubes被引量:1
2013年
A new solution method to perform the pi-orbital axis vector analysis was developed in this paper. The model of circular cone was built and the solution equations of the pyramidalization angle were obtained based on the model and the space analytic geometry. Our method merely requires the atomic coordinates of the conjugated central atom and the three attached atoms. Moreover, systematic calculations on the pyramidalization angles of fullerenes and carbon nanotubes were performed using the method we developed. The relationship of pyramidalization angle and the stability for the carbon cages and tubes was also discussed.
白红存朱萤袁妮妮冀永强乔卫叶黄元河
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Density Functional Theory Studies of the Young's Modulus of the Coal-Based Carbon Nanotubes Modulated by Nitrogen Doping
The electronic structures and the Young''''s modulus of the carbon nanotubes doped by nitrogen atoms are studi...
Ling YouMeiling HeNing WangHongcun Bai
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