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

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