RT info:eu-repo/semantics/article
T1 Ab Initio Study of the Structures, Bonding Interactions, and Thermal Stability of the Li-Decorated 2D Biphenylene Sheet
A1 Torres, María Begoña
A1 Lebon, Alexandre
A1 González Tesedo, Luis Enrique
A1 Gallego, Luis J.
A1 Vega Hierro, Andrés
K1 2D materials, biphenylene, Li-adsorption on biphenylene, structural properties, electronic properties, stability at room temperature, ab initio density functional theory, ab initio molecular dynamics, quantum chemical topology, metallic bonding
AB We performed an extensive study on the most stable structures, the electronicproperties, and the thermal stability of the 2D biphenylene sheet decorated with Li atoms.Our structural results show that the Li storage capacity of biphenylene is much higher thanthat recently reported, which increases the interest in this 2D material as a promising anodematerial for Li-ion batteries, although Li diffusion is not expected at room temperature.Moreover, we found striking phenomena that had not been detected yet, such as theformation of Li zigzag wires and metallic Li monolayers on the biphenylene sheet beyonda certain coverage threshold. In our calculations, we use high-level density-functionaltheory, quantum chemical topology analysis, and ab initio molecular dynamics simulations.In particular, the latter methodology allows for confirming the stability of the predictedLi-decorated biphenylene structures at room-temperature conditions.
PB MDPI
YR 2025
FD 2025
LK https://uvadoc.uva.es/handle/10324/75748
UL https://uvadoc.uva.es/handle/10324/75748
LA eng
NO Nanomaterials, 2025, vol. 15,  700-1 a 700-22
DS UVaDOC
RD 14-may-2025