Journal ArticleDOI
The structure and large nonlinear optical properties of a novel octupolar electride Li@36Adz
TLDR
Li@3(6)Adz as mentioned in this paper is a 3D octupolar molecule with electride characteristics, in which the electron of the encapsulated Li atom is extruded from the cage of 3(6)-Adz forming diffused excess electron.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2013-11-01. It has received 28 citations till now. The article focuses on the topics: Electride.read more
Citations
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Journal ArticleDOI
Role of Excess Electrons in Nonlinear Optical Response.
TL;DR: A series of new strategies for enhancing NLO response and electronic stability of electride and alkalide molecules are exhibited by using various complexants, which include not only the behaviors of pushed and pulled electron, size, shape, and number of coordination sites of complexants but also the number and spin state of excess electrons in these unusual NLO molecules.
Journal ArticleDOI
Theoretical Descriptors of Electrides.
Stephen G. Dale,Erin R. Johnson +1 more
TL;DR: Eight common theoretical descriptors of electrides are surveyed for their efficacy in identifying these materials and density-based descriptors such as the electron localization function (ELF) and localized-orbital locator (LOL) are shown to be the most consistently reliable.
Journal ArticleDOI
Efficient External Electric Field Manipulated Nonlinear Optical Switches of All-Metal Electride Molecules with Infrared Transparency: Nonbonding Electron Transfer Forms an Excess Electron Lone Pair
Hui-Min He,Ying Li,Hui Yang,Hui Yang,Dan Yu,Si-Yi Li,Di Wu,Jianhua Hou,Rong-Lin Zhong,Zhong-Jun Zhou,Fenglong Gu,Josep M. Luis,Zhi-Ru Li +12 more
TL;DR: In this paper, a new concept of all-metal electride, centrosymmetric molecules with two anionic excess electrons located at the opposite ends of the molecule are obtained theoretically.
Journal ArticleDOI
Alkaline-earthide: A new class of excess electron compounds Li-C6H6F6-M (M = Be, Mg and Ca) with extremely large nonlinear optical responses
TL;DR: In this paper, a new class of excess electron compounds, alkaline-earthides, Li-1-M (M) with extremely large nonlinear optical (NLO) responses has been designed.
Journal ArticleDOI
Adamanzane based alkaline earthides with excellent nonlinear optical response and ultraviolet transparency
Annum Ahsan,Khurshid Ayub +1 more
TL;DR: In this article, two series of alkaline earthides M+(26Adz)M- (M+ = Li and Na; M- = Be, Mg and Ca), based on 26Adz as a complexant and alkali metals as sources of electrons for alkaline Earth metals.
References
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Journal ArticleDOI
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
TL;DR: In this paper, a direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors.
Gaussian 09W, revision A. 02
Michael J. Frisch,G.W. Trucks,H.B. Schlegel,G.E. Scuseria,Robb,J.R. Cheeseman,G. Scalmani,V. Barone,Benedetta Mennucci,G.A. Petersson +9 more
Book
Nonlinear optical properties of organic molecules and crystals
Daniel S. Chemla,Joseph Zyss +1 more
Book
Introduction to Nonlinear Optical Effects in Molecules and Polymers
TL;DR: A survey of second-order nonlinear optical processes and their application in optical waveguides and Fibers Device Conepts issues and future directions can be found in this article.
Journal ArticleDOI
Crystal engineering of NLO materials based on metal-organic coordination networks
Owen R. Evans,Wenbin Lin +1 more
TL;DR: In this article, the authors present the development of crystal-engineering strategies toward the synthesis of non-centrosymmetric infinite coordination networks for use as second-order nonlinear optical (NLO) materials.