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DFT and SERS Study of N-15 Full-Labeled Adenine Adsorption on Silver and Gold Surfaces

文献类型：期刊论文

作者Yao, Guohua1; Zhai, Zhimin1,2; Zhong, Jie1,2; Huang, Qing1,2
刊名JOURNAL OF PHYSICAL CHEMISTRY C
出版日期2017-05-11
卷号121期号:18页码:9869-9878
DOI10.1021/acs.jpcc.7b00818
文献子类Article
英文摘要Adsorption of nucleic acid bases on metal surface of nanoparticleS has received much attention recently in bio and nanotechnology, while it still remains a controversial. problem in how adenine is adsorbed onto the metal surface. As the nitrogen in adenine plays an important role in the molecular recognition and interaction, the spectral feature related: to the nitrogen is the key to analysis of the adsorption configurations. For this purpose, we employed, density functional theory (DFT) calculations at B3LYP/6-31-14- G(d,p) level fOr, the simulation of adsorption configurations, and in the meantime we checked the corresponding surface enhanced Raman spectroscopy (SERS) of (NT)-N-15 fully labeled adenine adsorbed on the surfaces of silver and gold banopartides both: experimentally and theoretically. The agreement of spectral positions, intensities, and isotopic shifts of the SERS bands, suggests that adenineradSorbed on 'either, silver or Old surface takes the same adsorption configuration in which N7H adenine interacts with Ag4(+)/Au4(+) cluster through both N3 and N9 sites. This, study therefore may not only provide new insight into the interaction of adenine with noble metals but also have demonstrated the effective approach based on the combination of DFT and SERS tools applied in isotopic molecules to the issue of adsorption of nucleic acid bases onto metal surfaces in-general.
WOS关键词DENSITY-FUNCTIONAL THEORY ; ENHANCED RAMAN ; VIBRATIONAL-SPECTRA ; MOLECULAR-STRUCTURE ; 9-METHYLADENINE ; SPECTROSCOPY ; ELECTRODE
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science
语种英语
WOS记录号WOS:000401402100024
资助机构USTC-SCC Supercomputer Centers ; USTC-SCC Supercomputer Centers ; USTC-SCC Supercomputer Centers ; USTC-SCC Supercomputer Centers ; USTC-SCC Supercomputer Centers ; USTC-SCC Supercomputer Centers ; USTC-SCC Supercomputer Centers ; USTC-SCC Supercomputer Centers ; National Natural Science Foundation of China(11635013 ; National Natural Science Foundation of China(11635013 ; National Natural Science Foundation of China(11635013 ; National Natural Science Foundation of China(11635013 ; National Natural Science Foundation of China(11635013 ; National Natural Science Foundation of China(11635013 ; National Natural Science Foundation of China(11635013 ; National Natural Science Foundation of China(11635013 ; Anhui Provincial Natural Science Foundation(1508085QB44) ; Anhui Provincial Natural Science Foundation(1508085QB44) ; Anhui Provincial Natural Science Foundation(1508085QB44) ; Anhui Provincial Natural Science Foundation(1508085QB44) ; Anhui Provincial Natural Science Foundation(1508085QB44) ; Anhui Provincial Natural Science Foundation(1508085QB44) ; Anhui Provincial Natural Science Foundation(1508085QB44) ; Anhui Provincial Natural Science Foundation(1508085QB44) ; National Basic Research Program of China(2013CB934304) ; National Basic Research Program of China(2013CB934304) ; National Basic Research Program of China(2013CB934304) ; National Basic Research Program of China(2013CB934304) ; National Basic Research Program of China(2013CB934304) ; National Basic Research Program of China(2013CB934304) ; National Basic Research Program of China(2013CB934304) ; National Basic Research Program of China(2013CB934304) ; 11475217) ; 11475217) ; 11475217) ; 11475217) ; 11475217) ; 11475217) ; 11475217) ; 11475217) ; USTC-SCC Supercomputer Centers ; USTC-SCC Supercomputer Centers ; USTC-SCC Supercomputer Centers ; USTC-SCC Supercomputer Centers ; USTC-SCC Supercomputer Centers ; USTC-SCC Supercomputer Centers ; USTC-SCC Supercomputer Centers ; USTC-SCC Supercomputer Centers ; National Natural Science Foundation of China(11635013 ; National Natural Science Foundation of China(11635013 ; National Natural Science Foundation of China(11635013 ; National Natural Science Foundation of China(11635013 ; National Natural Science Foundation of China(11635013 ; National Natural Science Foundation of China(11635013 ; National Natural Science Foundation of China(11635013 ; National Natural Science Foundation of China(11635013 ; Anhui Provincial Natural Science Foundation(1508085QB44) ; Anhui Provincial Natural Science Foundation(1508085QB44) ; Anhui Provincial Natural Science Foundation(1508085QB44) ; Anhui Provincial Natural Science Foundation(1508085QB44) ; Anhui Provincial Natural Science Foundation(1508085QB44) ; Anhui Provincial Natural Science Foundation(1508085QB44) ; Anhui Provincial Natural Science Foundation(1508085QB44) ; Anhui Provincial Natural Science Foundation(1508085QB44) ; National Basic Research Program of China(2013CB934304) ; National Basic Research Program of China(2013CB934304) ; National Basic Research Program of China(2013CB934304) ; National Basic Research Program of China(2013CB934304) ; National Basic Research Program of China(2013CB934304) ; National Basic Research Program of China(2013CB934304) ; National Basic Research Program of China(2013CB934304) ; National Basic Research Program of China(2013CB934304) ; 11475217) ; 11475217) ; 11475217) ; 11475217) ; 11475217) ; 11475217) ; 11475217) ; 11475217)
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/33415]  
专题合肥物质科学研究院_技术生物与农业工程研究所
作者单位1.Chinese Acad Sci, Hefei Inst Phys Sci, Inst Tech Biol & Agr Engn, Hefei 230031, Peoples R China
2.Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China
推荐引用方式
GB/T 7714		 Yao, Guohua,Zhai, Zhimin,Zhong, Jie,et al. DFT and SERS Study of N-15 Full-Labeled Adenine Adsorption on Silver and Gold Surfaces[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2017,121(18):9869-9878.
APA Yao, Guohua,Zhai, Zhimin,Zhong, Jie,&Huang, Qing.(2017).DFT and SERS Study of N-15 Full-Labeled Adenine Adsorption on Silver and Gold Surfaces.JOURNAL OF PHYSICAL CHEMISTRY C,121(18),9869-9878.
MLA Yao, Guohua,et al."DFT and SERS Study of N-15 Full-Labeled Adenine Adsorption on Silver and Gold Surfaces".JOURNAL OF PHYSICAL CHEMISTRY C 121.18(2017):9869-9878.

入库方式： OAI收割

来源：合肥物质科学研究院

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