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Investigating structural and electronic properties of neutral zinc clusters: a G0W0 and G0W0Г0(1) benchmark.
Bakhsh, Sunila; Khalid, Muhammad; Aslam, Sameen; Sohail, Muhammad; Iqbal, Muhammad Aamir; Ikram, Mujtaba; Morsy, Kareem.
Afiliación
  • Bakhsh S; Department of Physics, Balochistan University of Information Technology Engineering and Management Sciences, Quetta 87300, Pakistan.
  • Khalid M; Department of Physics, Balochistan University of Information Technology Engineering and Management Sciences, Quetta 87300, Pakistan.
  • Aslam S; Department of Physics, Balochistan University of Information Technology Engineering and Management Sciences, Quetta 87300, Pakistan.
  • Sohail M; Department of Physics, University of Balochistan, Quetta 87300, Pakistan.
  • Iqbal MA; School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China.
  • Ikram M; Institute of Chemical Engineering & Technology (ICET), University of Punjab, Lahore 54590, Pakistan.
  • Morsy K; Biology Department, College of Science, King Khalid University, Abha 61421, Saudi Arabia.
Beilstein J Nanotechnol ; 15: 310-316, 2024.
Article en En | MEDLINE | ID: mdl-38505812
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.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Beilstein J Nanotechnol Año: 2024 Tipo del documento: Article País de afiliación: Pakistán Pais de publicación: Alemania
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Beilstein J Nanotechnol Año: 2024 Tipo del documento: Article País de afiliación: Pakistán Pais de publicación: Alemania