期刊
JOURNAL OF APPLIED PHYSICS
卷 105, 期 10, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3126499
关键词
elemental semiconductors; lattice constants; molecular dynamics method; nanostructured materials; potential energy functions; silicon; surface dynamics; surface reconstruction; thermal expansion
资金
- National Science Foundation [0519920, 0601479, 0810294]
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [0519920] Funding Source: National Science Foundation
- Division of Computing and Communication Foundations
- Direct For Computer & Info Scie & Enginr [0810294] Funding Source: National Science Foundation
- Div Of Electrical, Commun & Cyber Sys
- Directorate For Engineering [0601479] Funding Source: National Science Foundation
We perform classical molecular dynamics simulations based on the Tersoff interatomic potential to investigate the size and surface orientation dependence of lattice constant and thermal expansion coefficient of one-dimensional silicon nanostructures. Three different surface orientations of silicon are considered, i.e., Si(110), Si(111), and Si(100) with 2x1 reconstruction. For each surface orientation, we investigate nanostructures with thicknesses ranging from 0.3 to 5.0 nm. We compute the vibrational amplitude of surface atoms, lattice constant, and thermal expansion coefficient as a function of size and temperature, and compare them for different surface orientations. An analytical expression is developed to compute the variation of the thermal expansion coefficient with size of the nanostructure.
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