The electronic structures and excitation properties of three mesopentafluorophenyl substituted zinc porphyrin-fullerene dyad

doi:10.1016/j.molstruc.2018.07.018

CORC > 兰州理工大学 > 兰州理工大学 > 理学院

	The electronic structures and excitation properties of three mesopentafluorophenyl substituted zinc porphyrin-fullerene dyad
	Lu, Xiao-Juan 1,2; Zhang, Cai-Rong 1,2,3; Shen, Yu-Lin 4; Wu, You-Zhi 1; Liu, Zi-Jiang 5; Chen, Hong-Shan 3
刊名	JOURNAL OF MOLECULAR STRUCTURE
	2018-12-05
卷号	1173 页码:398-405
关键词	Porphyrin fullerene dyad Electronic structures Excited states Density functional theory Time dependent density functional theory
ISSN号	0022-2860
DOI	10.1016/j.molstruc.2018.07.018
英文摘要	Understanding electronic structures and excitation properties is a fundamental issue to develop novel electron donor (D) and acceptor (A) molecular dyad that can be applied in optoelectronic systems. Here, the geometry, electronic structures, and excitation properties of three meso-pentafluorophenyl substituted zinc porphyrin fullerene ((F15P)ZnP C-60) dyad were analyzed based on density functional theory (DFT) and time dependent DFT (TDDFT) calculations. The geometrical parameters provide the D-A distance is about 18.19 angstrom. The electronic structure analysis indicates that the highest occupied molecular orbital and the lowest unoccupied molecular orbital are localized in porphyrin core and C-60, respectively. The transition configurations and the MOs suggest the excited states at the absorption maxima are local excited states, while the charge transfer (CT) states are transient intermediates. The population analysis supports the first singlet/triplet excited states are local excitations in porphyrin (LEP). Quasi-degeneracy of excited states between LEP and local excitation in C-60 (LEC) enable the partial delocalization of eigenstates and excitation-energies over the D and A in dyad, while the quasi-degeneracy between CT and LEP generate synergistic enhancement effects for CT. The results of this work could be helpful to understand optoelectronic properties of (F15P)ZnP C-60 dyad. (C) 2018 Elsevier B.V. All rights reserved.
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000446286200045
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/32282]
专题	理学院材料科学与工程学院省部共建有色金属先进加工与再利用国家重点实验室
作者单位	1.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China; 2.Lanzhou Univ Technol, Dept Appl Phys, Lanzhou 730050, Gansu, Peoples R China; 3.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Gansu, Peoples R China; 4.Gansu Comp Ctr, Lanzhou 730000, Gansu, Peoples R China; 5.Lanzhou City Univ, Dept Phys, Lanzhou 730070, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Lu, Xiao-Juan,Zhang, Cai-Rong,Shen, Yu-Lin,et al. The electronic structures and excitation properties of three mesopentafluorophenyl substituted zinc porphyrin-fullerene dyad[J]. JOURNAL OF MOLECULAR STRUCTURE,2018,1173:398-405.
APA	Lu, Xiao-Juan,Zhang, Cai-Rong,Shen, Yu-Lin,Wu, You-Zhi,Liu, Zi-Jiang,&Chen, Hong-Shan.(2018).The electronic structures and excitation properties of three mesopentafluorophenyl substituted zinc porphyrin-fullerene dyad.JOURNAL OF MOLECULAR STRUCTURE,1173,398-405.
MLA	Lu, Xiao-Juan,et al."The electronic structures and excitation properties of three mesopentafluorophenyl substituted zinc porphyrin-fullerene dyad".JOURNAL OF MOLECULAR STRUCTURE 1173(2018):398-405.