Molecular dynamics simulations of single Si adatom diffusion on the Si(001) surface and across single-layer Si(001) steps

作者：Wang Changqing; Jia Yu^*; Wang Xueqing; Li Xinjian; Hu Xing; Wang Songyou

来源：Modern Physics Letters B, 2008, 22(2): 117-125.

DOI：10.1142/S0217984908014602

• surface diffusion
• molecular dynamics simulation
• step
• Si(001)
• Stillinger-Weber potential

By using the Stillinger-Weber atomic interactional potential, we have carried out molecular dynamics simulations of single Si adatom diffusing on the Si( 001) surface and single-layer Si( 001) steps at temperatures ranging from 1000 K to 1300 K. We have presented one new diffusion pathway of a single Si adatom diffusing on the Si( 001) along the direction perpendicular to dimer rows, that can weaken the diffusion anisotropy. We have investigated the process of the single Si adatom diffusing across single-layer Si( 001) steps as well and given adatom diffusion pathways of step-flow and transformation of single-layer into double-layer steps. Our results show that the exchange between an adatom and a surface atom plays an important role in the adatom diffusion process above 1000 K.

• 出版日期2008-1-20
• 单位洛阳理工学院; 郑州大学; 复旦大学