Electronic structure of the boron fullerene B14 and its silicon derivatives B13Si+, B13Si− and B12Si2: a rationalization using a cylinder model-Reference-Cited by-同舟云学术

Electronic structure of the boron fullerene B14 and its silicon derivatives B13Si+, B13Si− and B12Si2: a rationalization using a cylinder model

Published:2016 Issue:26 Volume:18 Page:17619-17626
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Van Duong Long¹²³⁴⁵,Nguyen Minh Tho⁶⁷⁸⁹

Affiliation:

1. Computational Chemistry Research Group

2. Ton Duc Thang University

3. Ho Chi Minh City

4. Vietnam

5. Faculty of Applied Science

6. Department of Chemistry

7. KU Leuven

8. B-3001 Leuven

9. Belgium

Abstract

Geometric and electronic structures of the boron cluster B₁₄ and its silicon derivatives B₁₃Si⁺, B₁₃Si⁻, and B₁₂Si₂ were determined using DFT calculations (TPSSh/6-311+G(d)) and interpreted using a cylinder model.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP02913B

Reference28 articles.

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4. Structure of boron clusters revisited, Bn with n=14–20

5. Planar-to-tubular structural transition in boron clusters: B20 as the embryo of single-walled boron nanotubes

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