Exceptionally stiff two-dimensional molecular crystal by substrate-confinement.

Exceptionally stiff two-dimensional molecular crystal by substrate-confinement.
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通过基底限制获得异常坚硬的二维分子晶体。

DOI:
10.1021/nn505969v
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发表时间:
2014-11
期刊:
影响因子:
17.1
通讯作者:
程志海
程志海
中科院分区:
材料科学1区
文献类型:
--
作者:
程志海

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我们证明了一种方法,有效地施加面内压力的分子层,通过利用衬底限制效应。采用低温扫描隧道显微镜和第一性原理密度泛函理论研究了Cu(100)衬底约束下CO单分子膜的压缩晶体结构和力学行为.通过增加分子的覆盖率,一个非常大的杨氏模量为33 GPa的约束CO单层膜。这种极端的面内压力导致特定于站点的倾斜几何形状,聚合物样的电子状态,和CO分子的振动行为在压缩阶段。这些结果提供了一个扩展的理解在这个基本系统中的分子间相互作用的物理和化学性质。
We demonstrated an approach to effectively apply in-plane pressures to molecular layers by utilizing the substrate confinement effect. The compressed crystal structure and mechanical behaviors of carbon monoxide (CO) monolayer subjected to the confinement of Cu(100) substrate were jointly investigated by low temperature scanning tunneling microscopy experiments and first-principles density functional theory calculations. By increasing molecular coverage, an exceptionally large Young's modulus of 33 GPa was derived for the constrained CO monolayer film. This extreme in-plane pressure leads to site-specific tilting geometries, polymeric-like electronic states, and vibrational behaviors of CO molecules in the compressed phases. These results provide an extended understanding of the physical and chemical properties of intermolecular interactions in this fundamental system.
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