The structures and nonlinear optical responses of Li/Na doped adamantane: A density functional study

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• 作者：Yao-Dong Song^a ; ^{yaodong909@163.com.cn" class="auth_mail" title="E-mail the corresponding author} ; Liang Wang^b ; Li-Ming Wu^c ; ^{liming_wu@fjirsm.ac.cn" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Quantum chemistry ; First hyperpolarizability ; Transition energy
• 刊名：Optik - International Journal for Light and Electron Optics
• 出版年：2016
• 出版时间：November 2016
• 年：2016
• 卷：127
• 期：22
• 页码：10825-10837
• 全文大小：2542 K

文摘

On the basis of adamantane, adamantane-Li_n (Ad-Li, n = 1–4) and adamantane-Na_n (Ad-Na, n = 1–4) were theoretically constructed, for the first time, by Li/Na atom substituting the H atom of adamantane. Eight stable structures of adamantane-Li_n (Ad-Li, n = 1–4) and adamantane-Na_n (Ad-Na, n = 1–4) are obtained at B3LYP/6-31G(d) level. As Li atoms substituting the edge H atoms of adamantane, first hyperpolarizability of adamantane-Li_n decrease with increasing number Li atoms. However, as Na atoms substituting the edge H atoms of adamantane, first hyperpolarizability of adamantane-Na_n show an opposite trend and change in the order of Ad-Na_1a < Ad-Na_2b < Ad-Na_3b < Ad-Na₄. Among these structure, Ad-Na₄ possessed the largest first hyperpolarizability up to 243980 au, which can be attributed to low excitation energies. Furthermore, Ad-Na₄ exhibit deep-ultraviolet transparency, which is of great importance in practical applications. We hope that this study could provide an effective method for designing novel nonlinear optical materials.