ArticleRSC advances2024
A practical post-Hartree-Fock approach describing open-shell metal cluster-support interactions. Application to Cu
Article in RSC advances, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Functionalization of zeolite-encapsulated CuRSC advances · 2025Article
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3 authors.
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Abstract
Current advances in synthesizing and characterizing atomically precise monodisperse metal clusters (AMCs) at the subnanometer scale have opened up fascinating possibilities in designing new heterogeneous (photo)catalysts as well as functional interfaces between AMCs and biologically relevant molecules. Understanding the nature of AMC-support interactions at molecular-level is essential for optimizing (photo)catalysts performance and designing novel ones with improved properties. Møller-Plesset second-order perturbation theory (MP2) is one of the most cost-efficient single-reference post-Hartree-Fock wave-function-based theories that can be applied to AMC-support interactions considering adequate molecular models of the support, and thus complementing state-of-the-art dispersion-corrected density functional theory. However, the resulting AMC-support interaction is typically overestimated with the MP2 method and must be corrected. The coupled MP2 (MP2C) scheme replacing the uncoupled Hartree-Fock dispersion energy by a coupled dispersion contribution, has been proven to describe accurately van-der-Waals (vdW)-dominated interactions between closed-shell AMCs and carbon-based supports. In this work, the accuracy of a MP2C-based scheme is evaluated in modelling open-shell AMC-cluster interactions that imply charge transfer or other strong attractive energy contributions beyond vdW forces. For this purpose, we consider the interaction of Cu
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