Sunila Bakhsh, Muhammad Khalid, Sameen Aslam, Muhammad Sohail, Muhammad Aamir Iqbal, Mujtaba Ikram, Kareem Morsy
{"title":"Investigating structural and electronic properties of neutral zinc clusters: a <i>G</i><sub>0</sub><i>W</i><sub>0</sub> and <i>G</i><sub>0</sub><i>W</i><sub>0</sub>Г<sub>0</sub><sup>(1)</sup> benchmark.","authors":"Sunila Bakhsh, Muhammad Khalid, Sameen Aslam, Muhammad Sohail, Muhammad Aamir Iqbal, Mujtaba Ikram, Kareem Morsy","doi":"10.3762/bjnano.15.28","DOIUrl":null,"url":null,"abstract":"<p><p>The structural and electronic properties of zinc clusters (Zn<i><sub>n</sub></i>) for a size range of <i>n</i> = 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 <i>G</i><sub>0</sub><i>W</i><sub>0</sub> calculations, and the <i>G</i><sub>0</sub><i>W</i><sub>0</sub><i>Г</i><sub>0</sub><sup>(1)</sup> correction for a few smaller clusters, which provides a better estimation of the ionization potential compared to other methods.</p>","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":null,"pages":null},"PeriodicalIF":2.6000,"publicationDate":"2024-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10949000/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Beilstein Journal of Nanotechnology","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.3762/bjnano.15.28","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/1/1 0:00:00","PubModel":"eCollection","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
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.