Phase transition of nanoscale Au atom chains on NiAl(110)

Publication date: Available online 3 December 2019Source: Physics Letters AAuthor(s): Bei-bei Yi, Rui Pang, Xiaoyan Ren, Haizhong Guo, Yuan Shang, Xiangmei Duan, Jun-Hyung Cho, Shunfang LiAbstractRecently, 1D Au single atom chains (SAC) were artificially constructed on the NiAl(110) surface in experiment, which has stimulated various experimental and theoretical investigations on its potential applications such as in microelectronics and catalysis. Here, we reexamine their relative stabilities and formation mechanism on NiAl(110) using first-principles calculations. We reveal that in the range of N=2∼6, the formation of SAC is energetically more stable than that of 1D Au bi-atom chains (BAC), mainly due to the electronic quantum confinement effects. However, beyond N=6, BAC are found to be energetically favored over SAC due to the energy gain of Au-Au bonding. The present findings reveal the importance of the competition between electronic quantum confinement, the adatom-adatom interactions, and adatom-substrate interactions in formation of the desirable 1D nanostructures.

Source: Physics Letters A - December 4, 2019 Category: Physics Source Type: research