A theoretical study of the geometries, and electronic and surface properties of sphere-like (SiB)2n (n = 6–27, 30) functional nanomaterials-Reference-Cited by-同舟云学术

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

Published:2019 Issue:45 Volume:21 Page:25302-25310
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhao Run-Ning¹²³⁴⁵,Lu Zi-Chen⁶⁷⁸⁹,Chen Rui¹²³⁴,Han Ju-Guang⁵¹⁰¹¹⁴^ORCID

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

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP04900B

Reference22 articles.

1. The Si–B chromophore: A joint experimental and theoretical investigation

2. A Density Functional Prediction of the Geometries, Stabilities, and Electronic Properties of Nanosize Cage-Like (InN)2 n (n = 6-27, 45, 54) Semiconductor Materials

3. Geometries, stabilities, and electronic properties of tungsten encapsulated nanosize irregular B (n= 20, 24, 28, and 32) fullerenes: A density functional investigation

4. Computational prediction of endohedral dimetalloborofullerenes M 2 @B 80 (M = Sc, Y)

5. Ytterbium doped silicon clusters YbSi (n= 4–10) and their anions: Structures, thermochemistry, and electron affinities

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