2 papers
cond-mat.mtrl-sci2025
Hidden Subsurface Oxygen Asymmetry Stabilizes Polaron Beneath the Polar CeO2(100) Surface
Songda Li, Chen Zou, Liuxi Chen +11
Polar oxide surfaces often reconstruct to compensate their intrinsic electrostatic instability, yet identifying the atomic-scale structural motifs that govern such reconstructions…
cond-mat.mtrl-sci2023
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
Benjamin X. Shi, David J. Wales, Angelos Michaelides +1
The structure of oxide-supported metal nanoclusters plays an essential role in their sharply enhanced catalytic activity over bulk metals. Simulations provide the atomic-scale reso…