A theoretical study of the geometries, and electronic and surface properties of sphere-like (SiB)2n (n = 6–27, 30) functional nanomaterials

Author:

Zhao Run-Ning12345,Lu Zi-Chen6789,Chen Rui1234,Han Ju-Guang510114ORCID

Affiliation:

1. College of Arts and Sciences

2. Shanghai DianJi University

3. Shanghai 201306

4. People's Republic of China

5. National Synchrotron Radiation Laboratory

6. Cloud Computing Center

7. Chinese Academy of Sciences

8. Dongguan 523808

9. China

10. University of Science and Technology of China

11. Hefei 230029

Abstract

The geometries and electronic properties of (SiB)2n (n = 6–27, 30) clusters are systematically investigated based on the gradient corrected Perdew–Burke–Ernzerhof exchange–correlation functional.

Funder

National Natural Science Foundation of China

National Basic Research Program of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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