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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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Publication history

Received: 07 April 2016
Revised: 08 May 2016
Accepted: 12 May 2016
Published: 17 June 2016
Issue date: September 2016

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© Tsinghua University Press and Springer‐Verlag Berlin Heidelberg 2016

Acknowledgements

Acknowledgements

This work was supported by National Natural Science Foundation of China (Nos. 11474100 and 11204185), Guangdong Natural Science Funds for Distinguished Young Scholars (No. 2014A030306024), and the Fundamental Research Funds for the Central Universities (Nos. 2015PT017 and 2015ZP010).

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Email: nanores@tup.tsinghua.edu.cn

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