Energetics and kinetics of Cu atoms and clusters on the Si(111)-7 x 7 surface: first-principles calculations
- Authors
- Ren, Xiao-Yan; Niu, Chun-Yao; Chen, Wei-Guang; Tang, Ming-Sheng; Cho, Jun-Hyung
- Issue Date
- Jul-2016
- Publisher
- ROYAL SOC CHEMISTRY
- Citation
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.18, no.27, pp.18549 - 18554
- Indexed
- SCIE
SCOPUS
- Journal Title
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Volume
- 18
- Number
- 27
- Start Page
- 18549
- End Page
- 18554
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/154335
- DOI
- 10.1039/c6cp01919f
- ISSN
- 1463-9076
- Abstract
- Exploring the properties of noble metal atoms and nano- or subnano-clusters on the semiconductor surface is of great importance in many surface catalytic reactions, self-assembly processes, crystal growth, and thin film epitaxy. Here, the energetics and kinetic properties of a single Cu atom and previously reported Cu magic clusters on the Si(111)-(7 x 7) surface are re-examined by the state-of-the-art first-principles calculations based on density functional theory. First of all, the diffusion path and high diffusion rate of a Cu atom on the Si(111)-(7 x 7) surface are identified by mapping out the total potential energy surface of the Cu atom as a function of its positions on the surface, supporting previous experimental hypothesis that the apparent triangular light spots observed by scanning tunneling microscopy (STM) are resulted from a single Cu atom frequently hopping among adjacent adsorption sites. Furthermore, our findings confirm that in the low coverage of 0.15 monolayer (ML) the previously proposed hexagonal ring-like Cu-6 cluster configuration assigned to the STM pattern is considerably unstable. Importantly, the most stable Cu-6/Si(111) complex also possesses a distinct simulated STM pattern with the experimentally observed ones. Instead, an energetically preferred solid-centered Cu-7 structure exhibits a reasonable agreement between the simulated STM patterns and the experimental images. Therefore, the present findings convincingly rule out the tentative six-atom model and provide new insights into the understanding of the well-defined Cu nanocluster arrays on the Si(111)-(7 x 7) surface.
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