Structural, electronic, mechanical and quantum transport of ultrathin gold nanowire: A density functional approach

Abstract

We have scrutinized the gold (Au) nanowires with distinct cross-section with 1–10 Au atoms for each unit cell by density-functional approach and performed first-principles computation. Here, we have investigated structural, electronic, transport and mechanical characteristic of Au nanowires. The structural characteristic of cubic bulk and nanowires of Au are very diverse from each other. The electronic density of state (DOS) and band structures of different formations express that all the nanowires are very good conductor in nature. The figure of conduction channels leans on number of atoms for each unit cell, diameter and structure of nanowires. We also inspect that the electronic thermal conductivities dependency on the temperature and we found that all the considered AuNWs have low conductivity than that of the bulk Au. Our results show that AuNWs have potential application in electronic devices like nanoelectro-mechanical systems (NEMS).