The structure and large nonlinear optical properties of a novel octupolar electride Li@3⁶Adz

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• 作者：Zhong-Jun Zhou ; Hui Li ; Xu-Ri Huang ; Zhi-Jian Wu ; Fang Ma ; Zhi-Ru Li
• 关键词：Octupolar electride ; Nonlinear optics ; First hyperpolarizability
• 刊名：Computational and Theoretical Chemistry
• 出版年：2013
• 出版时间：1 November, 2013
• 年：2013
• 卷：1023
• 期：Complete
• 页码：99-103
• 全文大小：651 K

文摘

Based on the synthesized H@3⁶Adz (3⁶Adz = 3⁶ adamanzane), a new class of three-dimensional (3D) octupolar molecule Li@3⁶Adz with electride characteristics is first designed and studied with theoretical tools, in which the electron of the encapsulated Li atom is extruded from the cage of 3⁶Adz forming diffused excess electron. Due to S₄ symmetry, Li@3⁶Adz only has the octupolar hyperpolarizability (¦Â_J=3) up to 1787 ¡Á 10^?30 esu at the restricted open-shell second-order M?ller-Plesset (ROMP2) level, whose ¦Â is about 1787 times more than that (1 ¡Á 10^?30 esu) of its analogue (H@3⁶Adz). Interestingly, we find that both Li@3⁶Adz has a very low ionization potential (1.84 eV) which can be seen as superalkalies. The present investigations will enrich the concept of 3D octupolar molecules for high-performance NLO materials and offer a method to construct superalkalies.