Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor

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• 作者：Muammar El Khatib (1)
  Oriana Brea (1) (2)
  Edoardo Fertitta (3)
  Gian Luigi Bendazzoli (4)
  Stefano Evangelisti (1)
  Thierry Leininger (1)
  Beate Paulus (3)
  
  1. Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMC ; Universit茅 de Toulouse (UPS) et CNRS (UMR-5626) ; 118 ; Route de Narbonne ; 31062 ; Toulouse Cedex ; France
  2. Departamento de Qu铆mica ; Facultad de Ciencias ; M贸dulo 13 ; Universidad Aut贸noma de Madrid ; Cantoblanco ; 28049 ; Madrid ; Spain
  3. Institut f眉r Chemie und Biochemie - Freie Universit盲t Berlin ; Takustr. 3 ; 14195 ; Berlin ; Germany
  4. Dipartimento di Chimica Industriale 鈥淭oso Montanari鈥? Universit脿 di Bologna ; Viale Risorgimento 4 ; 40136 ; Bologna ; Italy
  
• 关键词：Hydrogen chains ; Total position spread ; Full CI ; Spintronics ; Spin fluctuation
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：2015
• 出版时间：March 2015
• 年：2015
• 卷：134
• 期：3
• 全文大小：473 KB
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  21. Giner E, Bendazzoli GL, Evangelisti S, Monari A (2013) Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H(n) rings and chains. J Chem Phys 138:074315 CrossRef
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• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Theoretical and Computational Chemistry
  Inorganic Chemistry
  Organic Chemistry
  Physical Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-2234

文摘

The formalism of the spin-partitioned total position spread (SP-TPS) tensor is applied to model systems treated at ab initio level. They are hydrogen linear chains having different geometries and showing qualitatively different behaviors. Indeed, the SP-TPS behavior depends in a crucial way on the entanglement properties of the chain wave function. It is shown that the SP-TPS tensor gives a measure of the spin delocalization in the chain. This is very low in the case of isolated fixed-length dimers and maximal for chains of equally spaced atoms. The present formalism could be used to describe, for instance, the spin fluctuation associated with spintronic devices.