The structure and large nonlinear optical properties of a novel octupolar electride Li@3(6)Adz

	The structure and large nonlinear optical properties of a novel octupolar electride Li@3(6)Adz
	Zhou ZJ ; Li H ; Huang XR ; Wu ZJ ; Ma F ; Li ZR
刊名	computational and theoretical chemistry
	2013
卷号	1023 页码:99-103
关键词	SUBSTITUTED CONJUGATED MOLECULES BOND-LENGTH ALTERNATION METAL-COMPLEXES COORDINATION NETWORKS 1ST HYPERPOLARIZABILITIES 2ND-ORDER ALKALIDES LI NA 1ST-HYPERPOLARIZABILITY
ISSN号	2210-271x
通讯作者	huang xr
中文摘要	based on the synthesized h@3(6)adz (3(6)adz = 3(6) adamanzane), a new class of three-dimensional (3d) octupolar molecule li@3(6)adz 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 3(6)adz forming diffused excess electron. due to s-4 symmetry, li@3(6)adz only has the octupolar hyperpolarizability (beta(j=3)) up to 1787 x 10(-30) esu at the restricted open-shell second-order moller-plesset (romp2) level, whose beta is about 1787 times more than that (1 x 10(-30) esu) of its analogue (h@3(6)adz). interestingly, we find that both li@3(6)adz 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. (c) 2013 elsevier b.v. all rights reserved.
收录类别	SCI收录期刊论文
语种	英语
WOS记录号	WOS:000326433500016
公开日期	2014-04-15
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/49504]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Zhou ZJ,Li H,Huang XR,et al. The structure and large nonlinear optical properties of a novel octupolar electride Li@3(6)Adz[J]. computational and theoretical chemistry,2013,1023:99-103.
APA	Zhou ZJ,Li H,Huang XR,Wu ZJ,Ma F,&Li ZR.(2013).The structure and large nonlinear optical properties of a novel octupolar electride Li@3(6)Adz.computational and theoretical chemistry,1023,99-103.
MLA	Zhou ZJ,et al."The structure and large nonlinear optical properties of a novel octupolar electride Li@3(6)Adz".computational and theoretical chemistry 1023(2013):99-103.