Fukui Function and Fukui Potential for Solid-State Chemistry: Application to Surface Reactivity.

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Tác giả: Nicolás F Barrera, Javiera Cabezas-Escares, Mònica Calatayud, Carlos Cárdenas, Tatiana Gómez, Francisco Muñoz, Wilver A Muriel

Ngôn ngữ: eng

Ký hiệu phân loại: 922.91 *Atheists and Deists

Thông tin xuất bản: United States : Journal of chemical theory and computation , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 696271

The Fukui function and its associated potential serve as essential descriptors of chemical reactivity within the framework of conceptual density functional theory (c-DFT). While c-DFT is well-established for molecular systems, it encounters formal and technical challenges when applied to extended systems. This comprehensive study addresses the complexities involved in calculating the Fukui function and its potential in systems with periodic boundary conditions (PBC). We specifically investigate the introduction of a fictitious potential associated with a compensating background of charge (CBC) in these calculations, examining its implications for the reliability of these reactivity descriptors. To explore this issue, we analyze a diverse range of metallic and semiconductor surfaces, including elemental metals such as Ti and Pt, metal oxides like TiO
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