Large negative thermal expansion provided by metal-organic framework MOF-5: A first-principles study
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- 作者：Lei Wang ; leiw@buaa.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Cong Wang ; congwang@buaa.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Ying Sun ; Kewen Shi ; Sihao Deng ; Huiqing Lu
- 关键词：Organic compounds ; Ab initio calculations ; Thermal expansion ; Thermodynamic properties
- 刊名：Materials Chemistry & Physics
- 出版年：2016
- 出版时间：1 June 2016
- 年：2016
- 卷：175
- 期：Complete
- 页码：138-145
- 全文大小：1577 K
文摘
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The related thermodynamic properties and NTE behavior of MOF-5 are investigated by first principles.
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Contrary to other inorganic NTE materials, bulk modulus of MOF-5 increases on heating.
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The low-frequency phonons are closely associated with the NTE of MOF-5.
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The NTE-contributing vibrational modes are elucidated clearly.