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Title: Influence of spin-orbit effects on structures and dielectric properties of neutral lead clusters

Combining molecular beam electric deflection experiments and global optimization techniques has proven to be a powerful tool for resolving equilibrium structures of neutral metal and semiconductor clusters. Herein, we present electric molecular beam deflection experiments on Pb{sub N} (N = 7–18) clusters. Promising structures are generated using the unbiased Birmingham Cluster Genetic Algorithm approach based on density functional theory. The structures are further relaxed within the framework of two-component density functional theory taking scalar relativistic and spin orbit effects into account. Quantum chemical results are used to model electric molecular beam deflection profiles based on molecular dynamics calculations. Comparison of measured and simulated beam profiles allows the assignment of equilibrium structures for the most cluster sizes in the examined range for the first time. Neutral lead clusters adopt mainly spherical geometries and resemble the structures of lead cluster cations apart from Pb{sub 10}. Their growth pattern deviates strongly from the one observed for tin and germanium clusters.
Authors:
; ;  [1] ;  [2] ;  [3]
  1. Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, 64287 Darmstadt (Germany)
  2. School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT (United Kingdom)
  3. Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University (Albany), Bob Tindall Bldg., 0745 Auckland (New Zealand)
Publication Date:
OSTI Identifier:
22252983
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 16; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DENSITY FUNCTIONAL METHOD; DIELECTRIC PROPERTIES; GERMANIUM; MOLECULAR BEAMS; MOLECULAR DYNAMICS METHOD; SIMULATION; TIN