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Elastic bending modulus of single-layer molybdenum disulfide (MoS _2): Finite thickness effect

机译：单层二硫化钼（MoS _2）的弹性弯曲模量：有限厚度效应

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摘要

We derive, from an empirical interaction potential, an analytic formula for the elastic bending modulus of single-layer MoS_2 (SLMoS _2). By using this approach, we do not need to define or estimate a thickness value for SLMoS_2, which is important due to the substantial controversy in defining this value for two-dimensional or ultrathin nanostructures such as graphene and nanotubes. The obtained elastic bending modulus of 9.61 eV in SLMoS_2 is significantly higher than the bending modulus of 1.4 eV in graphene, and is found to be within the range of values that are obtained using thin shell theory with experimentally obtained values for the elastic constants of SLMoS_2. This increase in bending modulus as compared to monolayer graphene is attributed, through our analytic expression, to the finite thickness of SLMoS_2. Specifically, while each monolayer of S atoms contributes 1.75 eV to the bending modulus, which is similar to the 1.4 eV bending modulus of monolayer graphene, the additional pairwise and angular interactions between out of plane Mo and S atoms contribute 5.84 eV to the bending modulus of SLMoS_2.
机译：我们从经验相互作用势得出单层MoS_2（SLMoS _2）的弹性弯曲模量的解析公式。通过使用这种方法，我们无需定义或估算SLMoS_2的厚度值，这是重要的，因为在为二维或超薄纳米结构（例如石墨烯和纳米管）定义该值时存在很大争议。 SLMoS_2中获得的9.61 eV的弹性弯曲模量明显高于石墨烯中1.4 eV的弯曲模量，并且发现其处于使用薄壳理论获得的值的范围内，该值是通过实验获得的SLMoS_2弹性常数的值。通过我们的解析表达式，与单层石墨烯相比，弯曲模量的增加归因于SLMoS_2的有限厚度。具体来说，虽然S原子的每个单层对弯曲模量的贡献为1.75 eV，这与单层石墨烯的1.4 eV弯曲模量相似，但Mo和S平面外原子之间的额外成对和角相互作用对弯曲模量的贡献为5.84 eV SLMoS_2。

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