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
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2854-3 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2854-3 | ||
| 245 | 0 | 0 | |a 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 |h [Elektronische Daten] |c [Wan-Ming Liang, Zeng-Xia Zhao, Di Wu, Wei-Ming Sun, Ying Li, Zhi-Ru Li] |
| 520 | 3 | |a 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 | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Hyperpolarizability |2 nationallicence | |
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 690 | 7 | |a Alkalide |2 nationallicence | |
| 690 | 7 | |a Atomic number |2 nationallicence | |
| 690 | 7 | |a Complexant |2 nationallicence | |
| 700 | 1 | |a Liang |D Wan-Ming |u Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China |4 aut | |
| 700 | 1 | |a Zhao |D Zeng-Xia |u Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China |4 aut | |
| 700 | 1 | |a Wu |D Di |u Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China |4 aut | |
| 700 | 1 | |a Sun |D Wei-Ming |u Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China |4 aut | |
| 700 | 1 | |a Li |D Ying |u Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China |4 aut | |
| 700 | 1 | |a Li |D Zhi-Ru |u Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/12(2015-12-01), 1-9 |x 1610-2940 |q 21:12<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2854-3 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2854-3 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Liang |D Wan-Ming |u Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhao |D Zeng-Xia |u Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wu |D Di |u Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Sun |D Wei-Ming |u Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Li |D Ying |u Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Li |D Zhi-Ru |u Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/12(2015-12-01), 1-9 |x 1610-2940 |q 21:12<1 |1 2015 |2 21 |o 894 | ||