Study of the Geometric Structures, Electronic and Magnetic Properties of Aluminium-Antimony Alloy Clusters.
A joint investigation based on an unbiased CALYPSO structure searching method and density functional theory calculation is performed to obtain the most stable structures of the neutral and anionic AlnSb (n = 1-16) clusters. The relative stability analysis reveals that the Al3Sb, Al5Sb, Al5Sb- and Al...
| Published in: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 74; no. 2; pp. 109 - 121 |
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| Main Authors: | , , , , |
| Format: | Article |
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De Gruyter
Feb2019
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| Subjects: | |
| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=144332083&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 144332083 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Feb2019 vid: 74 iid: 2 pid: 1734 pub: De Gruyter artinfo: ui: 144332083 10.1515/zna-2018-0345 ppf: 109 ppct: 12 formats: tig: atl: Study of the Geometric Structures, Electronic and Magnetic Properties of Aluminium-Antimony Alloy Clusters. aug: au: Ai-Jie Mao Xiao-Yu Kuang Hao Cheng Li-Huan Zhang Xiao-Rong Cheng affil: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, PR China su: Magnetic properties Density functionals Density functional theory Photoelectron spectra Magnetic moments sug: subj: Magnetic properties Density functionals Density functional theory Photoelectron spectra Magnetic moments keyword: Aluminium-Antimony Alloy Density Functional Theory (DFT) Electronic and Magnetic Properties The Most Stable Structures ab: A joint investigation based on an unbiased CALYPSO structure searching method and density functional theory calculation is performed to obtain the most stable structures of the neutral and anionic AlnSb (n = 1-16) clusters. The relative stability analysis reveals that the Al3Sb, Al5Sb, Al5Sb- and Al14Sb- clusters are more stable than their neighbouring clusters. The studies of electronic properties, especially in the consistency of the simulated photoelectron spectra and the experimental results for small clusters, further confirm that the predicted most stable structures are the global minima. Compared with pure aluminium (Al) clusters, the effect of impurity Sb atom on structural evolution of the neutral and anionic AlnSb(n = 1-16) clusters may be neglected, revealing that the most stable structures can be obtained by replacing one Al atom with an Sb atom in the corresponding neutral and anionic Aln+1(n = 1-16) clusters except for 8, 11 and 12. Moreover, the discussion concerning the magnetic properties indicates that the 3p state of the Al atom in the neutral and anionic AlnSb(n = 1- 16) clusters is the main contributor to the total magnetic moment. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2019 holdings: @attributes: islocal: N |
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