Theoretical Investigation on Molecular Structure and Electronic Properties of B<sub>x</sub>Li<sub>y</sub> Cluster for Lithium-ion Batteries with Quantum ESPRESSO Program

Theoretical Investigation on Molecular Structure and Electronic Properties of B<sub>x</sub>Li<sub>y</sub> Cluster for Lithium-ion Batteries with Quantum ESPRESSO Program

In this study, molecular structure and electronic properties of eleven B<sub>x</sub>Li<sub>y </sub>(x = 1–3, y = 1–3) clusters are examined using the Perdew, Burke and Ernezerhof (PBE) method in the Quantum ESPRESSO program. Three main groups, consisting of two atoms, three a...

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Bibliographic Details
Main Authors: Mustafa Ali Çipiloğlu, Ali Özkurt
Format: Article
Language:English
Published: MDPI AG 2020-07-01
Series:Molecules
Subjects:
boron-doped lithium
clusters
Ab initio
density functional theory (DFT)
Online Access:https://www.mdpi.com/1420-3049/25/14/3266

Internet

https://www.mdpi.com/1420-3049/25/14/3266

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