Dualistic Roles of Water Molecules in Mn-Based Oxide Cathodes for Sodium ion Batteries

Yaping Yan

doi:10.1016/j.ensm.2026.105429

Atomic-scale modeling of interfacial cohesive energy in finite-size low-dimensional carbon materials

2026-05-04

0

PRE

AI

Y

Youle Chu

L

Leyi Ying

C

Chunhua Zhu *

J

Junhua Zhao *

DOI：10.1016/j.commatsci.2026.114748

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Abstract

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• Established a unified theoretical–computational framework to accurately predict equilibrium interface distances in finite-size low-D carbon materials. • Identified stacking order, chirality, and rotational alignment as the key structural parameters governing interfacial cohesive energy and stability. • Developed an efficient empirical model for rapid accurate prediction of interface cohesive energy and equilibrium distance beyond atomistic simulations.

Keywords:

interfacial cohesive energy

low-dimensional carbon materials

stacking order

chirality

rotational alignment

Atomic-scale modeling of interfacial cohesive energy in finite-size low-dimensional carbon materials

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