Sunila Bakhsh, Muhammad Khalid, Sameen Aslam, Muhammad Sohail, Muhammad Aamir Iqbal, Mujtaba Ikram, Kareem Morsy
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引用次数: 0
摘要
利用密度泛函理论研究了尺寸范围为 n = 2-15 的锌簇(Znn)的结构和电子特性。采用粒子群优化算法搜索结构,并确定了中性锌团簇的基态结构。使用密度泛函理论方法对结构图案进行了优化,以确保结构完全松弛。将结果与文献进行比较,以验证预测方法的准确性。我们获得了每个簇的结合能,并将其与文献报道进行比较,以研究这些结构的稳定性。我们使用全电子 FHI-aims 代码进行 G0W0 计算,并对几个较小的簇进行 G0W0Г0(1)修正,进一步评估了电子特性,包括电离势。
Investigating structural and electronic properties of neutral zinc clusters: a G0W0 and G0W0Г0(1) benchmark.
The structural and electronic properties of zinc clusters (Znn) for a size range of n = 2-15 are studied using density functional theory. The particle swarm optimization algorithm is employed to search the structure and to determine the ground-state structure of the neutral Zn clusters. The structural motifs are optimized using the density functional theory approach to ensure that the structures are fully relaxed. Results are compared with the literature to validate the accuracy of the prediction method. The binding energy per cluster is obtained and compared with the reported literature to study the stability of these structures. We further assess the electronic properties, including the ionization potential, using the all-electron FHI-aims code employing G0W0 calculations, and the G0W0Г0(1) correction for a few smaller clusters, which provides a better estimation of the ionization potential compared to other methods.
期刊介绍:
The Beilstein Journal of Nanotechnology is an international, peer-reviewed, Open Access journal. It provides a unique platform for rapid publication without any charges (free for author and reader) – Platinum Open Access. The content is freely accessible 365 days a year to any user worldwide. Articles are available online immediately upon publication and are publicly archived in all major repositories. In addition, it provides a platform for publishing thematic issues (theme-based collections of articles) on topical issues in nanoscience and nanotechnology.
The journal is published and completely funded by the Beilstein-Institut, a non-profit foundation located in Frankfurt am Main, Germany. The editor-in-chief is Professor Thomas Schimmel – Karlsruhe Institute of Technology. He is supported by more than 20 associate editors who are responsible for a particular subject area within the scope of the journal.