NDLI: Structures and nonlinear optical properties of lithium-adsorbed polycyclic π-conjugated pentacene systems

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Chemical Research in Chinese Universities : Volume 31, Issue 1, February 2015

Chemical Research in Chinese Universities : Volume 30

Chemical Research in Chinese Universities : Volume 29

Structures and nonlinear optical properties of lithium-adsorbed polycyclic π-conjugated pentacene systems

Content Provider	Springer Nature Link
Author	Li, Shaochen Yu, Guangtao Chen, Wei Huang, Xuri
Copyright Year	2015
Abstract	Structures and nonlinear optical(NLO) properties of eleven new Li$_{ n }$-P$_{ m }$(n=1–5) species were investigated in detail with the help of ab initio computation, in which one to the maximum five Li atoms are doped over the polycyclic π-conjugated pentacene. These Li-doped pentacene systems exhibit large adsorption energies(ca. 107.0–141.3 kJ/mol) and considerable first hyperpolarizabilities(even up to 4.1×10$^{4}$ a.u.), where the number of Li atoms, the doping site, and the distance between the neighboring Li atoms have important impacts on the β $_{0}$ value. In the doped pentacene systems with less Li atoms(one or two), the improvement of β $_{0}$ value can be attributed to the simple transfer of the charge from Li atom to pentacene. Differently, doped more Li atoms(three to five) can cause not only charge transfer but also excess electron, and this cooperation can endow the doped systems with the much larger first hyperpolarizabilities. These fascinating findings are advantageous for the design of new NLO materials based on the intriguing polycyclic π-conjugated systems.
Starting Page	261
Ending Page	269
Page Count	9
File Format	PDF
ISSN	10059040
Journal	Chemical Research in Chinese Universities
Volume Number	31
Issue Number	2
e-ISSN	22103171
Language	English
Publisher	Jilin University and The Editorial Department of Chemical Research in Chinese Universities
Publisher Date	2015-03-12
Publisher Place	Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Pentacene Chemistry/Food Science Analytical Chemistry Excess electron Physical Chemistry Alkali atom Inorganic Chemistry The first hyperpolarizability Charge transfer Organic Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry Education

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