The Heavier, the Better-Increased First Hyperpolarizabilities in M@Calix[4]pyrrole (M = Na and K)

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 2011年以前论文发表（包括2011年）

	The Heavier, the Better-Increased First Hyperpolarizabilities in M@Calix[4]pyrrole (M = Na and K)
	Chen, Wei 1; Yu, Guangtao 1; Jin, Peng 2; Li, Zhi-Ru 1; Huang, Xu-Ri 1
刊名	JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
	2011-12-01
卷号	8 期号:12 页码:2482-2487
关键词	Nonlinear Optical Properties Density Functional Theory (DFT) First Hyperpolarizability Excess Electron Electride
产权排序	第二
英文摘要	Two promising organic electride compounds for nonlinear optical (NLO) applications, namely Na@calix[4]pyrrole and K@calix[4]pyrrole, were designed and investigated by means of density functional theory (DFT) computations. These two newly designed compounds exhibit considerably large first hyperpolarizabilities (beta(0)) (7500 and 17304 au, respectively) and are expected to be stable at room temperature. Compared with the calix[4]pyrrole (beta(0) = 390 au) and their lighter analogue Li alpha@calix[4]pyrrole (beta(0) = 7326 au), the larger first hyperpolarizabilities of M@calix[4]pyrrole (M = Na and K) are mainly due to the lower ionization potential of Na/K atom and the more easily formed diffuse excess electrons. Therefore, introducing heavier alkali atom into organic electride compounds is an efficient approach to achieve larger first hyperpolarizabilities desired for NLO materials.
学科主题	化学
WOS标题词	Science & Technology ; Physical Sciences ; Technology
类目[WOS]	Chemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
研究领域[WOS]	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
关键词[WOS]	NONLINEAR-OPTICAL PROPERTIES ; DENSITY-FUNCTIONAL THEORY ; STATIC POLARIZABILITY ; AB-INITIO ; LI ; ELECTRIDES ; ALKALIDES ; RESPONSES ; DESIGN ; ANION
收录类别	SCI
语种	英语
WOS记录号	WOS:000301081300014
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1936]
专题	武汉物理与数学研究所_2011年以前论文发表（包括2011年）
作者单位	1.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China 2.Chinese Acad Sci, Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Chen, Wei,Yu, Guangtao,Jin, Peng,et al. The Heavier, the Better-Increased First Hyperpolarizabilities in M@Calix[4]pyrrole (M = Na and K)[J]. JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE,2011,8(12):2482-2487.
APA	Chen, Wei,Yu, Guangtao,Jin, Peng,Li, Zhi-Ru,&Huang, Xu-Ri.(2011).The Heavier, the Better-Increased First Hyperpolarizabilities in M@Calix[4]pyrrole (M = Na and K).JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE,8(12),2482-2487.
MLA	Chen, Wei,et al."The Heavier, the Better-Increased First Hyperpolarizabilities in M@Calix[4]pyrrole (M = Na and K)".JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE 8.12(2011):2482-2487.