Selective Raman Enhancement with Electronic Sensitivity in Tip-Enhanced Raman Spectroscopy
Chemical interaction between the tips and molecules is one of the main contributing mechanisms to tip-enhanced Raman spectroscopy (TERS). In this work, we calculate the TERS spectra of the biphenylene (BP) dimer at 13 nonequivalent tip sites by means of density functional theory and explore the infl...
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| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2022-12, Vol.126 (49), p.9147-9153 |
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| container_issue | 49 |
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| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
| container_volume | 126 |
| creator | Lu, Yirui Yan, Lei Xi, Xiangtai Fan, Wenli Du, Ruhai Li, Jinping Fu, Zhengkun Zhang, Zhenglong |
| description | Chemical interaction between the tips and molecules is one of the main contributing mechanisms to tip-enhanced Raman spectroscopy (TERS). In this work, we calculate the TERS spectra of the biphenylene (BP) dimer at 13 nonequivalent tip sites by means of density functional theory and explore the influence of the TERS tip on vibrational mode characters and Raman intensity. The Raman intensity of the vibrational mode involving the antisymmetric stretching of tetra-rings is found to be specifically enhanced. We attribute this specific enhancement to the electronic sensitive atom vibrational character of the mode and infer that the vibrational strength of atoms can be tuned by the TERS tip. The results provide an intuitive interpretation on the effects of tip-induced electronic redistributions on specific vibrational modes in TERS and indicate the possibility to further improve the TERS resolution. |
| doi_str_mv | 10.1021/acs.jpca.2c04929 |
| format | Article |
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In this work, we calculate the TERS spectra of the biphenylene (BP) dimer at 13 nonequivalent tip sites by means of density functional theory and explore the influence of the TERS tip on vibrational mode characters and Raman intensity. The Raman intensity of the vibrational mode involving the antisymmetric stretching of tetra-rings is found to be specifically enhanced. We attribute this specific enhancement to the electronic sensitive atom vibrational character of the mode and infer that the vibrational strength of atoms can be tuned by the TERS tip. The results provide an intuitive interpretation on the effects of tip-induced electronic redistributions on specific vibrational modes in TERS and indicate the possibility to further improve the TERS resolution.</description><identifier>ISSN: 1089-5639</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/acs.jpca.2c04929</identifier><language>eng</language><publisher>American Chemical Society</publisher><subject>A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters</subject><ispartof>The journal of physical chemistry. 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A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lu, Yirui</au><au>Yan, Lei</au><au>Xi, Xiangtai</au><au>Fan, Wenli</au><au>Du, Ruhai</au><au>Li, Jinping</au><au>Fu, Zhengkun</au><au>Zhang, Zhenglong</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Selective Raman Enhancement with Electronic Sensitivity in Tip-Enhanced Raman Spectroscopy</atitle><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle><addtitle>J. Phys. Chem. A</addtitle><date>2022-12-15</date><risdate>2022</risdate><volume>126</volume><issue>49</issue><spage>9147</spage><epage>9153</epage><pages>9147-9153</pages><issn>1089-5639</issn><eissn>1520-5215</eissn><abstract>Chemical interaction between the tips and molecules is one of the main contributing mechanisms to tip-enhanced Raman spectroscopy (TERS). In this work, we calculate the TERS spectra of the biphenylene (BP) dimer at 13 nonequivalent tip sites by means of density functional theory and explore the influence of the TERS tip on vibrational mode characters and Raman intensity. The Raman intensity of the vibrational mode involving the antisymmetric stretching of tetra-rings is found to be specifically enhanced. We attribute this specific enhancement to the electronic sensitive atom vibrational character of the mode and infer that the vibrational strength of atoms can be tuned by the TERS tip. 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| subjects | A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters |
| title | Selective Raman Enhancement with Electronic Sensitivity in Tip-Enhanced Raman Spectroscopy |
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