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The resulting highly symmetric lithiated silicon cages (up to <jats:italic>D<\/jats:italic><jats:sub>5d<\/jats:sub> symmetry) are low\u2010lying true minima of the energy hypersurface with binding energies of the order of 4.6 eV per Si atom and moderate highest occupied molecular orbital\u2013lowest unoccupied molecular orbital gaps. Moreover, relying on a systematic study of the electric response properties obtained by <jats:italic>ab initio<\/jats:italic> (Hartree\u2013Fock, MP2, and configuration interaction singles (CIS)) and density functional (B3LYP, B2PLYP, and CAM\u2010B3LYP) methods, it is shown that lithium coating has a large impact on the magnitude of their second hyperpolarizabilities resulting to highly hyperpolarizable species. Such hyperpolarizable character is directly connected to the increase in the density of the low\u2010lying excited states triggered by the interaction between the Si cage and the surrounding Li atoms. \u00a9 2012 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/jcc.22938","type":"journal-article","created":{"date-parts":[[2012,2,16]],"date-time":"2012-02-16T10:25:23Z","timestamp":1329387923000},"page":"1068-1079","source":"Crossref","is-referenced-by-count":26,"title":["Structural and static electric response properties of highly symmetric lithiated silicon cages: Theoretical predictions"],"prefix":"10.1002","volume":"33","author":[{"given":"Emmanuel N.","family":"Koukaras","sequence":"first","affiliation":[]},{"given":"Aristides D.","family":"Zdetsis","sequence":"additional","affiliation":[]},{"given":"Panaghiotis","family":"Karamanis","sequence":"additional","affiliation":[]},{"given":"Claude","family":"Pouchan","sequence":"additional","affiliation":[]},{"given":"Aggelos","family":"Avramopoulos","sequence":"additional","affiliation":[]},{"given":"Manthos G.","family":"Papadopoulos","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2012,2,16]]},"reference":[{"key":"e_1_2_7_1_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00459a043"},{"key":"e_1_2_7_1_3","doi-asserted-by":"publisher","DOI":"10.1016\/0040-4039(76)80183-9"},{"key":"e_1_2_7_1_4","doi-asserted-by":"publisher","DOI":"10.1021\/ja00505a008"},{"key":"e_1_2_7_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/jo025920"},{"key":"e_1_2_7_2_3","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(93)89021-9"},{"key":"e_1_2_7_3_2","doi-asserted-by":"publisher","DOI":"10.1039\/b003432k"},{"key":"e_1_2_7_4_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.253.5017.281"},{"key":"e_1_2_7_4_3","doi-asserted-by":"publisher","DOI":"10.1021\/ja056314"},{"key":"e_1_2_7_4_4","doi-asserted-by":"publisher","DOI":"10.1063\/1.1446046"},{"key":"e_1_2_7_4_5","doi-asserted-by":"publisher","DOI":"10.1021\/ja068038k"},{"key":"e_1_2_7_4_6","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.40.12550"},{"key":"e_1_2_7_5_2","doi-asserted-by":"publisher","DOI":"10.1038\/318162a0"},{"key":"e_1_2_7_6_2","doi-asserted-by":"publisher","DOI":"10.1038\/350600a0"},{"key":"e_1_2_7_6_3","doi-asserted-by":"publisher","DOI":"10.1038\/350320a0"},{"key":"e_1_2_7_7_2","doi-asserted-by":"publisher","DOI":"10.1021\/nl071456i"},{"key":"e_1_2_7_7_3","doi-asserted-by":"publisher","DOI":"10.1021\/nl0155983"},{"key":"e_1_2_7_8_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja058330c"},{"key":"e_1_2_7_8_3","doi-asserted-by":"publisher","DOI":"10.1021\/nl070530u"},{"key":"e_1_2_7_9_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.2805366"},{"key":"e_1_2_7_10_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2010.07.026"},{"key":"e_1_2_7_11_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja903694d"},{"key":"e_1_2_7_11_3","doi-asserted-by":"publisher","DOI":"10.1039\/c1cp21061k"},{"key":"e_1_2_7_12_2","doi-asserted-by":"publisher","DOI":"10.1080\/00268970802314386"},{"key":"e_1_2_7_13_2","doi-asserted-by":"publisher","DOI":"10.1002\/adma.19930050704"},{"key":"e_1_2_7_14_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr900335q"},{"key":"e_1_2_7_15_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.90.115506"},{"key":"e_1_2_7_15_3","doi-asserted-by":"publisher","DOI":"10.1140\/epjd\/e2003-00194-5"},{"key":"e_1_2_7_15_4","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.68.125407"},{"key":"e_1_2_7_15_5","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.73.235417"},{"key":"e_1_2_7_15_6","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.75.085409"},{"key":"e_1_2_7_15_7","doi-asserted-by":"publisher","DOI":"10.1007\/s10910-009-9549-x"},{"key":"e_1_2_7_16_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.76.075402"},{"key":"e_1_2_7_16_3","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.80.195417"},{"key":"e_1_2_7_16_4","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/20\/04\/045226"},{"key":"e_1_2_7_16_5","doi-asserted-by":"publisher","DOI":"10.1021\/jp2023007"},{"key":"e_1_2_7_17_2","series-title":"Handbook of Nanophysics","first-page":"1","author":"Zdetsis A. 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