Title Electric response properties of neutral and charged $Al_{13}$X (X = Li, Na, K) crossMark magic clusters : a comprehensive ab initio and density functional comparative studyElectric response properties of neutral and charged $Al_{13}$X (X = Li, Na, K) crossMark magic clusters : a comprehensive ab initio and density functional comparative study Author Otero, Nicolas Van Alsenoy, Christian Karamanis, Panaghiotis Pouchan, Claude Faculty/Department Faculty of Sciences. Chemistry Research group Structural chemistry group Publication type article Publication 2013Amsterdam, 2013 Subject Chemistry Source (journal) Computational and theoretical chemistry. - Amsterdam, 2011, currens Volume/pages 1021(2013), p. 114-123 ISSN 2210-271X ISI 000325905400016 Carrier E Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract A systematic analysis of the dipole polarizabilities and first hyperpolarizabilities of a cluster series based on the magic Al-13 cluster is presented. Reliable values of the dipole polarizabilities and first hyperpolarizabilities of Al13X 1-1 (X = Li, Na, K) by means of ab initio and density functional theory clusters are for the first time provided and discussed. In addition, useful information involving the partitioning of the dipole polarizabilities in terms of intrinsic polarizabilities computed with the fractional occupation iterative Hirshfeld method (FOHI) are illustrated. Finally, a step by step study of the polarization mechanism dominating the hyperpolarizabilities of these species is illustrated and explained in a comprehensive manner. The presented outcomes point out a monotonic (hyper)polarizability evolution going from Li to K for both neutral and charged cluster families. Also, it is clearly shown that all neutral clusters become largely more (hyper)polarizable and more anisotropic after receiving one electron. Concerning the principal hyperpolarization mechanism in these species, the presented analysis suggests that is mainly unidirectional in character, involving intense charge transfer processes from the metal cluster to the alkali metal. (C) 2013 Elsevier B.V. All rights reserved. E-info https://repository.uantwerpen.be/docman/iruaauth/30982c/14d6317.pdf http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000325905400016&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000325905400016&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000325905400016&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle