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Chirality dependent structural, electronic and mechanical properties of pristine Ag, Au and Pt nanotubes: A DFT study
Physica E: Low-dimensional Systems and Nanostructures ( IF 3.3 ) Pub Date : 2021-03-23 , DOI: 10.1016/j.physe.2021.114745
Pooja Kapoor , Munish Sharma , P.K. Ahluwalia

We have performed a DFT (Density Functional Theory) based study on structural, electronic, and mechanical properties of pristine noble metal (Ag, Au, Pt) nanotubes of different chiralities. Binding energy values of all studied nanotubes are found to be negative and higher than the binding energy values of their 2D monolayer counterparts, suggesting their ease for bonding. All nanotubes are found to be metallic with variation in the value of quantum conductance. The quantum conductance and tensile strength values are the highest for Pt nanotubes. Quantum conductance and tensile strength values are higher for studied nanotubes as compared to the values of their 2D monolayer counterparts. The values of binding energy, quantum conductance and tensile strength are higher for nanotubes of (n,n) chirality than for nanotubes of (0,n) chirality. Phonon frequencies form three bands – one due to radial breathing mode and the other two are due to tangential bond stretching and bending modes. Higher values of tensile strength and quantum conductance suggest their applications in nanoelectronics and as flexible electrodes.



中文翻译:

原始Ag,Au和Pt纳米管的手性依赖性结构,电子和机械性能:DFT研究

我们已经对不同手性的原始贵金属(Ag,Au,Pt)纳米管的结构,电子和机械性能进行了DFT(密度泛函理论)研究。发现所有研究的纳米管的结合能值均为负值,高于其二维单层对应物的结合能值,表明它们易于结合。发现所有纳米管都是金属的,具有量子电导值的变化。量子电导和铂纳米管的拉伸强度值最高。与它们的二维单层对应物相比,所研究的纳米管的量子电导和抗张强度值更高。(n,n)手性的纳米管的结合能,量子电导和拉伸强度的值高于(0,n)手性的纳米管的结合能,量子电导和拉伸强度。声子频率形成三个频带,一个频带是由于径向呼吸模式,另外两个频带是由于切向键拉伸和弯曲模式。较高的抗张强度和量子电导率值表明它们在纳米电子学中以及作为柔性电极的应用。

更新日期:2021-03-31
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