文献类型：期刊文献

英文题名：Chemical properties of superatomic Li3O clusters from a density functional theory perspective: formation of chloride and adsorption behavior on graphynes

作者：Wang, Xiao[1];Zhang, Meng[1];Cao, Wei[2]

机构：[1]East China Univ Sci & Technol, Sch Phys, Shanghai 200237, Peoples R China;[2]Univ Oulu, Nano & Mol Syst Res Unit, FIN-90014 Oulu, Finland

年份：2024

卷号：26

期号：15

起止页码：11708

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;EI(收录号：20241515870916);WOS:【SCI-EXPANDED(收录号:WOS:001195233100001)】；

基金：This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement no. 101002219), East China University of Science and Technology, China, and Strategic Research Council within the Research Council of Finland (decision 358422) JustH2Transit.

语种：英文

外文关键词：Atoms - Binding energy - Chemical properties - Chlorine compounds - Density functional theory - Sodium

摘要：Superatomic clusters have received a lot of attention due to their ability to mimic the electronic configurations of individual atoms. Despite numerous studies of these clusters, their ability to mimic the chemical properties of individual atoms is still unclear. This also applies for Li3O/Li3O+ clusters which simulate the Na atom and its ion, but their capabilities to form a salt or be adsorbed on surfaces remain unexplored. In this work, a density functional theory investigation was performed to study the chemical formation and adsorption behavior of the superatomic Li3O cluster. The results show that Li3O mimics the chemical properties of the sodium element to form Li3O chloride and be adsorbed on graphdiyne and gamma-graphyne with similar binding energy as the sodium adsorbate cases. Beyond the isolated cluster individuals, superatoms are demonstrated as elements from the 3D periodic table to construct compounds and attach onto solid surfaces.