Local curvature and stability of two-dimensional systems
Name
PhysRevB.90.245403.pdf
Size
1.22 MB
Format
Adobe PDF
Checksum (MD5)
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Author(s)
Guan, Jie
Jin, Zhongqi
Zhu, Zhen
Chuang, Chern
Jin, Bih-Yaw
Tomanek, David
Date Issued
December 2014
Journal
Physical Review B
Publisher
American Physical Society
Citation
Guan, Jie et al. “Local Curvature and Stability of Two-Dimensional Systems.” Physical Review B 90.24 (2014): 245403-1-6. © 2014 American Physical Society
Version
Final published version
Abstract
We propose a fast method to determine the local curvature in two-dimensional (2D) systems with arbitrary shape. The curvature information, combined with elastic constants obtained for a planar system, provides an accurate estimate of the local stability in the framework of continuum elasticity theory. Relative stabilities of graphitic structures including fullerenes, nanotubes, and schwarzites, as well as phosphorene nanotubes, calculated using this approach, agree closely with ab initio density functional calculations. The continuum elasticity approach can be applied to all 2D structures and is particularly attractive in complex systems with known structure, where the quality of parameterized force fields has not been established.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.90.245403
