Electronic transport properties in the stable phase of a cumulene/B7/cumulene molecular bridge investigated using density functional theory and a tight-binding method-Reference-Cited by-同舟云学术

Electronic transport properties in the stable phase of a cumulene/B7/cumulene molecular bridge investigated using density functional theory and a tight-binding method

Published:2019 Issue:42 Volume:43 Page:16515-16523
ISSN:1144-0546
Container-title:New Journal of Chemistry
language:en
Short-container-title:New J. Chem.

Author:

Qasemnazhand Mohammad¹²³⁴,Khoeini Farhad¹²³⁴^ORCID,Shekarforoush Sima¹²³⁴

Affiliation:

1. Department of Physics

2. University of Zanjan

3. Zanjan

4. Iran

Abstract

In this study, we first obtain the single-band tight-binding parameters of a B₇ cluster in terms of matching the HOMO–LUMO levels obtained from density functional theory (DFT).

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2019/NJ/C9NJ02860A

Reference53 articles.

1. Quantum Loop Current in aC60Molecular Bridge

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