caa a22 4500 605511691 CHVBK 20210128100652.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00894-015-2854-3 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2854-3 Theoretical study on alkali-metal doped N3H3 complexes: an in-depth understanding of the origin of electride and alkalide and their large nonlinear optical properties [Elektronische Daten] [Wan-Ming Liang, Zeng-Xia Zhao, Di Wu, Wei-Ming Sun, Ying Li, Zhi-Ru Li] By doping the model complexant N3H3 with one or two lithium atoms, the geometrical and electronic structures as well as static electric properties of the resulting Li(N3H3), (N3H3)Li' and Li(N3H3)Li' complexes can be explored using the B3LYP, BHandHLYP, CAM-B3LYP and MP2 methods. All three complexes, especially Li(N3H3), were found to have large first hyperpolarizabilities (β 0). Meanwhile, Li(N3H3) and Li(N3H3)Li' exhibited electride and alkalide characteristics, respectively. The dependance of electric properties of alkalide Li(N3H3)Li' on the alkali atoms involved and the complexant layer number were revealed by investigating the related M(N3H3)Li' and Li(N3H3)M' (M = Na and K), and Li(N3H3) n Li' (n = 2, 3) systems. Note that the β 0 value of alkalide M(N3H3)M' increased not only with the increasing atomic number of the M'− anion but also with that of the M+ cation, which differs from previously reported cases. In addition, the electric properties of the Li(N3H3)Li' alkalide were enhanced by increasing the complexant layers. However, it was found that both the complexant-complexant and the complexant-Li' interactions reduced with the addition of N3H3 layers, so no stable structures were found for larger Li(N3H3) n Li' complexes. Graphical Abstract Geometrical and electronic structures as well as static electric properties of Li(N3H3), (N3H3)Li' and Li(N3H3)Li' complexes were explored using B3LYP, BHandHLYP, CAM-B3LYP and MP2 methods Springer-Verlag Berlin Heidelberg, 2015 Hyperpolarizability nationallicence Density functional theory nationallicence Alkalide nationallicence Atomic number nationallicence Complexant nationallicence Liang Wan-Ming Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut Zhao Zeng-Xia Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut Wu Di Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut Sun Wei-Ming Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut Li Ying Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut Li Zhi-Ru Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-9 1610-2940 21:12<1 2015 21 894 https://doi.org/10.1007/s00894-015-2854-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2854-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Liang Wan-Ming Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut NATIONALLICENCE 700 1- Zhao Zeng-Xia Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut NATIONALLICENCE 700 1- Wu Di Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut NATIONALLICENCE 700 1- Sun Wei-Ming Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut NATIONALLICENCE 700 1- Li Ying Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut NATIONALLICENCE 700 1- Li Zhi-Ru Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-9 1610-2940 21:12<1 2015 21 894