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	How does amino acid ligand modulate au core structure and characteristics in peptide coated au nanocluster?
	Li, Nan1,2; Li, Xu2,3; Zhao, Hongkang1; Zhao, Lina2
刊名	Journal of nanoscience and nanotechnology
	2018-03-01
卷号	18期号:3页码:1799-1803
关键词	Amino acid ligand Au nanocluster Atomic structure Optical characteristics Density functional theory calculation
ISSN号	1533-4880
DOI	10.1166/jnn.2018.14224
通讯作者	Zhao, lina()
英文摘要	The atomic structures and the corresponding physicochemical properties of peptide coated au nanoclusters determine their distinctive biological targeting applications. to learn the modulation of amino acid ligand on the atomic structure and electronic characteristics of coated au core is the fundamental knowledge for peptide coated au nanocluster design and construction. based on our recent coated au nanocluster configuration study (nanoscale, 2016, 8, 11454), we built the typically simplified au-13(cys-au-cys) system to more clearly learn the basic modulation information of amino acid ligand on au core by the density functional theory (dft) calculations. there are two isomers as ligand adjacent bonding (iso1) and diagonal bonding (iso2) to au-13 cores. the geometry optimizations indicate the adjacent bonding iso1 is more stable than iso2. more important, the au-13 core of iso1 distorts much more significantly than that of iso2 by cys-au-cys bonding through the root-mean-square deviation (rmsd) analysis, which modulate their electronic characteristics in different ways. in addition, the frontier molecular orbital results of au-13(cys-au-cys) isomers confirm that the au cores mainly determine the blue shifts of au-13(cys-au-cys) systems versus the original au-13 core in their uv-visible absorption spectrum studies. the configuration of au-13 core performs deformation under cys-au-cys ligand modulation to reach new stability with distinct atomic structure and electronic properties, which could be the theory basis for peptide coated auncs design and construction.
WOS关键词	GOLD NANOCLUSTERS ; NANOPARTICLES ; FLUORESCENCE ; PROBE
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS类目	Chemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
语种	英语
出版者	AMER SCIENTIFIC PUBLISHERS
WOS记录号	WOS:000426033400038
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2177984
专题	高能物理研究所
通讯作者	Zhao, Lina
作者单位	1.Beijing Inst Technol, Sch Phys, Beijing 100081, Peoples R China 2.Chinese Acad Sci, Key Lab Biomed Effects Nanomat & Nanosafety, Inst High Energy Phys, Beijing 100049, Peoples R China 3.North China Inst Sci & Technol, Dept Mech & Elect Engn, Langfang 065201, Hebei, Peoples R China
推荐引用方式 GB/T 7714	Li, Nan,Li, Xu,Zhao, Hongkang,et al. How does amino acid ligand modulate au core structure and characteristics in peptide coated au nanocluster?[J]. Journal of nanoscience and nanotechnology,2018,18(3):1799-1803.
APA	Li, Nan,Li, Xu,Zhao, Hongkang,&Zhao, Lina.(2018).How does amino acid ligand modulate au core structure and characteristics in peptide coated au nanocluster?.Journal of nanoscience and nanotechnology,18(3),1799-1803.
MLA	Li, Nan,et al."How does amino acid ligand modulate au core structure and characteristics in peptide coated au nanocluster?".Journal of nanoscience and nanotechnology 18.3(2018):1799-1803.

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