Understanding 2p core-level excitons of late transition metals by analysis of mixed-valence copper in a metal-organic framework

doi:10.1039/d4cp00662c

	Understanding 2p core-level excitons of late transition metals by analysis of mixed-valence copper in a metal-organic framework
	Wang, Han1,2,3 ; Su, Gregory M.3,4; Barnett, Brandon R.5,6; Drisdell, Walter S.3; Long, Jeffrey R.5,6,7; Prendergast, David 8
	2024-04-17
发表期刊	PHYSICAL CHEMISTRY CHEMICAL PHYSICS (IF:2.9[JCR-2023],3.0[5-Year])
ISSN	1463-9076
EISSN	1463-9084
卷号	26 期号:15 页码:11980-11987
发表状态	已发表
DOI	10.1039/d4cp00662c
摘要	The L2,3-edge X-ray absorption spectra of late transition metals such as Cu, Ag, and Au exhibit absorption onsets lower in energy for higher oxidation states, which is at odds with the measured spectra of earlier transition metals. Time-dependent density functional theory calculations for Cu2+/Cu+ reveal a larger 2p core-exciton binding energy for Cu2+, overshadowing shifts in single-particle excitation energies with respect to Cu+. We explore this phenomenon in a Cu+ metal-organic framework with ∼12% Cu2+ defects and find that corrections with self-consistent excited-state total energy differences provide accurate XAS peak alignment. © 2024 The Royal Society of Chemistry.
关键词	Binding energy Copper Decay (organic) Density functional theory Excited states Excitons X ray absorption Absorption onset Early-transition metals Energy High oxidation state Late transition metals Metalorganic frameworks (MOFs) Mixed-valence copper Spectra's Time dependent density functional theory calculations X-ray absorption spectrum
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收录类别	EI ; SCI
语种	英语
资助项目	User Project at The Molecular Foundry["DE-AC02-05CH11231","CH19DRI01","DE-SC0019992"]
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:001204167400001
出版者	Royal Society of Chemistry
EI入藏号	20241515877204
EI主题词	Organometallics
EI分类号	544.1 Copper ; 711 Electromagnetic Waves ; 801.2 Biochemistry ; 801.4 Physical Chemistry ; 802.2 Chemical Reactions ; 804.1 Organic Compounds ; 922.1 Probability Theory ; 931.3 Atomic and Molecular Physics ; 931.4 Quantum Theory ; Quantum Mechanics
原始文献类型	Article in Press
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/364680
专题	物质科学与技术学院物质科学与技术学院_博士生
通讯作者	Wang, Han
作者单位	1.School of Physical Science and Technology, ShanghaiTech University, Shanghai; 201210, China 2.Center for Transformative Science, ShanghaiTech University, Shanghai; 201210, China 3.Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley; CA; 94720, United States 4.Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley; CA; 94720, United States 5.Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley; CA; 94720, United States 6.Department of Chemistry, University of California, Berkeley, Berkeley; CA; 94720, United States 7.Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley; CA; 94720, United States 8.The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley; CA; 94720, United States
第一作者单位	物质科学与技术学院; 上海科技大学
通讯作者单位	物质科学与技术学院; 上海科技大学
第一作者的第一单位	物质科学与技术学院
推荐引用方式 GB/T 7714	Wang, Han,Su, Gregory M.,Barnett, Brandon R.,et al. Understanding 2p core-level excitons of late transition metals by analysis of mixed-valence copper in a metal-organic framework[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2024,26(15):11980-11987.
APA	Wang, Han,Su, Gregory M.,Barnett, Brandon R.,Drisdell, Walter S.,Long, Jeffrey R.,&Prendergast, David.(2024).Understanding 2p core-level excitons of late transition metals by analysis of mixed-valence copper in a metal-organic framework.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,26(15),11980-11987.
MLA	Wang, Han,et al."Understanding 2p core-level excitons of late transition metals by analysis of mixed-valence copper in a metal-organic framework".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 26.15(2024):11980-11987.