期刊
NANO RESEARCH
卷 9, 期 9, 页码 2616-2622出版社
TSINGHUA UNIV PRESS
DOI: 10.1007/s12274-016-1148-0
关键词
borophene; hexagonal vacancy; nucleation mechanism; first-principles calculations
类别
资金
- National Natural Science Foundation of China [11474100, 11204185]
- Guangdong Natural Science Funds for Distinguished Young Scholars [2014A030306024]
- Fundamental Research Funds for the Central Universities [2015PT017, 2015ZP010]
B sheets have been intently studied, and various candidates with vacancies have been reported in theoretical investigations, including their possible growth on metal surfaces. However, a recent experiment reported that the borophene formed on a Ag (111) surface consisted of a buckled triangular lattice without vacancies. Our calculations propose a novel nucleation mechanism of B clusters and emphasize the B-Ag interaction in the growth process of borophene, demonstrating the structural evolution of triangular fragments with various profiles and vacancy distributions. Compared with the triangular lattice without vacancies, we have confirmed that the sheet energetically favored during the nucleation and growth is that containing 1/6 vacancies in a stripe pattern, whose scanning tunneling microscopy image is in better agreement with the experimental observation.
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