A generalized thermophysical model for materials from molecular clusters to bulk crystals
Evolution of properties of bulk materials from its molecular clusters has been a relatively unexplored topic. In this article, we present a generalized model for total thermal energy and heat capacity of solids by considering that a bulk solid is evolved from zero-dimensional molecular clusters thro...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English English |
| Published: |
Elsevier B.V.
2023
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| Subjects: | |
| Online Access: | http://umpir.ump.edu.my/id/eprint/40823/1/A%20generalized%20thermophysical%20model%20for%20materials.pdf http://umpir.ump.edu.my/id/eprint/40823/2/A%20generalized%20thermophysical%20model%20for%20materials%20from%20molecular%20clusters%20to%20bulk%20crystals_ABS.pdf http://umpir.ump.edu.my/id/eprint/40823/ https://doi.org/10.1016/j.physb.2023.414877 https://doi.org/10.1016/j.physb.2023.414877 |
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| Summary: | Evolution of properties of bulk materials from its molecular clusters has been a relatively unexplored topic. In this article, we present a generalized model for total thermal energy and heat capacity of solids by considering that a bulk solid is evolved from zero-dimensional molecular clusters through one-dimensional wires and two-dimensionalquantum sheets. The basic difference among these structures is shown to be the phonon density of states, which is continuous (unconfined) in a bulk solid, whereas it is confined in one, two, and three dimensions in QSs, QWs, and QDs, respectively. Considering a semi-empirically derived phonon density of states and the total unconfined and quantum confined dimensions in these structures, we arrived at a generalized equation. The generalized equation fits well to many experimental heat capacities including palladium and nickel nanoparticles, single-walled carbon nanotubes, and cadmium selenide quantum dots with high degree of accuracy (R2 > 0.99). This close agreement between experiments and the generalized equation derived herewith provide promising directions to understand the evolution of bulk properties of materials. |
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