Chirality dependent structural, electronic and mechanical properties of pristine Ag, Au and Pt nanotubes: A DFT study

Abstract

Abstract 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.