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Issue 14, 2018
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Interface effect on the cohesive energy of nanostructured materials and substrate-supported nanofilms

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Abstract

The cohesive energy is a key quantity to determine the mechanical, physical, chemical, and electronic properties of materials. In this work, the interface effect on the cohesive energy of nanostructured materials and substrate-supported nanofilms is modeled free of adjustable parameters. The cohesive energy drops on lowering the grain size or thickness. However, this decrease is weak compared with nanocrystals, dependent on the interface energy size relative to the surface energy associated with the coordination imperfection. Based on this exploration, the interface effect on the thermal and electronic properties of melting point, thermal expansion coefficient, bandgap and core-level shift of nanostructured materials and/or nanofilms has also been modeled and discussed. Our theoretical predictions are validated by available experimental results.

Graphical abstract: Interface effect on the cohesive energy of nanostructured materials and substrate-supported nanofilms

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Publication details

The article was received on 07 Dec 2017, accepted on 27 Feb 2018 and first published on 03 Mar 2018


Article type: Paper
DOI: 10.1039/C7DT04632D
Citation: Dalton Trans., 2018,47, 4856-4865
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    Interface effect on the cohesive energy of nanostructured materials and substrate-supported nanofilms

    Y. R. Wang, K. Tang, X. Yao, B. Jin, Y. F. Zhu and Q. Jiang, Dalton Trans., 2018, 47, 4856
    DOI: 10.1039/C7DT04632D

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