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  Lattice dynamics and disorder-induced contraction in functionalized graphene

Huang, L., & Zeng, Z. (2013). Lattice dynamics and disorder-induced contraction in functionalized graphene. Journal of Applied Physics, 113(8): 083524. doi:10.1063/1.4793790.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-E3C2-3 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-E3C3-2
Genre: Journal Article

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 Creators:
Huang, Liangfeng1, 2, Author              
Zeng, Zhi2, 3, Author              
Affiliations:
1Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
2Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China, persistent22              
3University of Science and Technology of China, Hefei 230026, China, persistent22              

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Free keywords: First-principles simulations; Functionalized graphene; Lattice contraction; Membrane thickness; Temperature dependence; Thermal contraction; Thermal expansion coefficients; Thermodynamic functions, Acoustic dispersion; Elastic moduli; Graphene; Isotopes; Lattice vibrations; Phonons; Temperature distribution; Thermal expansion; Thermoacoustics, Solids
 Abstract: The lattice dynamics and disorder-induced contraction in hydrogenated, fluorinated, and chlorinated graphene are studied by first-principles simulation. The effects of the functionalization on the phonon dispersions, Grüneissen constants, vibrational thermodynamic functions (free energy, internal energy, entropy, and heat capacity), thermal-expansion coefficients, and bulk moduli are systematically investigated. Functionalization changes the chemical-bond length, mass, thickness, vibrational-mode symmetry, and mode number, and subsequently has significant effects on the phonon dispersions and Grüneissen constants. Functionalization generally increases the vibrational thermodynamic functions, and their temperature dependences all present conventional isotope effects. Functionalization suppresses (enhances) the thermal contraction (expansion) of the lattice, due to the increases in the system mass, membrane thickness, and the compressibility of the phonons. Both the lattice-constant variation and the phonon thermalization contribute to the temperature dependence of the bulk modulus. Both pristine and hydrogenated graphene can be viewed as two kinds of materials having the Invar and Elinvar properties. The contribution to the lattice contraction in functionalized graphene from the conformation disorder (about 2.0) is much larger than that by thermalization (< 0.1 at 300 K), which explains the mismatch between the experimental and theoretical lattice constants. © 2013 American Institute of Physics.

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Language(s): eng - English
 Dates: 2013-02-28
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.4793790
BibTex Citekey: Huang2013
 Degree: -

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Title: Journal of Applied Physics
  Abbreviation : J. Appl. Phys.
Source Genre: Journal
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Publ. Info: New York, NY : AIP Publishing
Pages: - Volume / Issue: 113 (8) Sequence Number: 083524 Start / End Page: - Identifier: ISSN: 0021-8979
CoNE: /journals/resource/991042723401880