{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T02:49:01Z","timestamp":1760150941837,"version":"build-2065373602"},"reference-count":38,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2022,2,7]],"date-time":"2022-02-07T00:00:00Z","timestamp":1644192000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22073053"],"award-info":[{"award-number":["22073053"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"the Young Taishan Scholar Program of Shandong Province","award":["tsqn201909139"],"award-info":[{"award-number":["tsqn201909139"]}]},{"name":"the Youth Innovation and Technology Support Program of Higher Education in Shandong","award":["2019KJA015"],"award-info":[{"award-number":["2019KJA015"]}]},{"name":"the Program for Scientific Research Innovation Team in Colleges and Universities of Jinan","award":["2021GXRC042"],"award-info":[{"award-number":["2021GXRC042"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>Molecular junctions hold great potential for future microelectronics and attract people\u2019s attention. Here, we used density functional theory calculations (DFT) to investigate the surface-enhanced Raman spectroscopy (SERS) and electron transport properties of fully \u03c0-conjugated oligomers (phenylacetylene)-3 (OPE-3) trapped in gold junctions. The effects of charge injection, an applied electric field, and molecular deformation are considered. We found that a new Raman peak located at around 1400 cm\u22121 appears after the injection of a charge, which agrees well with the experiment. The external electric field and configurational deformation hardly affect the Raman spectra, indicating that the electronic rather than the geometrical structure determines the Raman response. Nonequilibrium Green\u2019s function (NEGF) calculations show that both the rotation of the benzene groups and an increased electrode distance largely reduced the conductivity of the studied molecular junctions. The present investigations provide valuable information on the effect of charging, electric field, and deformation on the SERS and conductivity of molecular junctions, helping the development of molecular devices.<\/jats:p>","DOI":"10.3390\/nano12030571","type":"journal-article","created":{"date-parts":[[2022,2,7]],"date-time":"2022-02-07T20:36:42Z","timestamp":1644266202000},"page":"571","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Investigation of SERS and Electron Transport Properties of Oligomer Phenylacetyne-3 Trapped in Gold Junctions"],"prefix":"10.3390","volume":"12","author":[{"given":"Ziyu","family":"Liu","sequence":"first","affiliation":[{"name":"School of Chemistry and Chemical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Tingting","family":"Hu","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China"},{"name":"Technology College of Chemical Engineering, Qingdao University of Science, Qingdao 266061, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Muwafag Osman","family":"Adam Balila","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jihui","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yujin","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Electronic and Information Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wei","family":"Hu","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,2,7]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"797","DOI":"10.1038\/nnano.2017.110","article-title":"Molecular diodes with rectification ratios exceeding 105 driven by electrostatic interactions","volume":"12","author":"Chen","year":"2017","journal-title":"Nat. Nanotechnol."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"373","DOI":"10.1038\/s41586-020-2590-4","article-title":"Observation of superconducting diode effect","volume":"584","author":"Ando","year":"2020","journal-title":"Nature"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1038\/nchem.2180","article-title":"Stereoelectronic switching in single-molecule junctions","volume":"7","author":"Su","year":"2015","journal-title":"Nat. Chem."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"170","DOI":"10.1038\/nnano.2015.255","article-title":"Field-induced conductance switching by charge-state alternation in organometallic single-molecule junctions","volume":"11","author":"Schwarz","year":"2016","journal-title":"Nat. Nanotechnol."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"843","DOI":"10.1038\/s41563-020-0697-5","article-title":"Electric-field-driven dual-functional molecular switches in tunnel junctions","volume":"19","author":"Han","year":"2020","journal-title":"Nat. Mater."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"9624","DOI":"10.1021\/acs.jpcc.9b01651","article-title":"Tunable Single-Photon Emission by Defective Boron-Nitride Nanotubes for High-Precision Force Detection","volume":"123","author":"Hu","year":"2019","journal-title":"J. Phys. Chem. C"},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"114691","DOI":"10.1016\/j.physe.2021.114691","article-title":"Greatly improving the rectifying performance of single-molecule diodes through molecular structure design and electrode material optimization","volume":"130","author":"Zhao","year":"2021","journal-title":"Phys. E Low-Dimens. Syst. Nanostructures"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"872","DOI":"10.1038\/nmat3403","article-title":"Van der Waals interactions at metal\/organic interfaces at the single-molecule level","volume":"11","author":"Aradhya","year":"2012","journal-title":"Nat. Mater."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"4835","DOI":"10.1021\/jacs.7b12818","article-title":"Voltage-Driven Conformational Switching with Distinct Raman Signature in a Single-Molecule Junction","volume":"140","author":"Bi","year":"2018","journal-title":"J. Am. Chem. Soc."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"1816","DOI":"10.1021\/jacs.0c09392","article-title":"Probing Bias-Induced Electron Density Shifts in Metal-Molecule Interfaces via Tip-Enhanced Raman Scattering","volume":"143","author":"Braun","year":"2021","journal-title":"J. Am. Chem. Soc."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"26606","DOI":"10.1038\/srep26606","article-title":"Resolving metal-molecule interfaces at single-molecule junctions","volume":"6","author":"Komoto","year":"2016","journal-title":"Sci. Rep."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"2253","DOI":"10.1039\/C2CP43960C","article-title":"Single molecule bridging between metal electrodes","volume":"15","author":"Kiguchi","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"6502","DOI":"10.1021\/acs.jpcc.8b11595","article-title":"Bias Voltage Induced Surface-Enhanced Raman Scattering Enhancement on the Single-Molecule Junction","volume":"123","author":"Kaneko","year":"2019","journal-title":"J. Phys. Chem. C"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"3384","DOI":"10.1021\/jacs.9b07757","article-title":"Electron-Phonon Coupling in Current-Driven Single-Molecule Junctions","volume":"142","author":"Bi","year":"2020","journal-title":"J. Am. Chem. Soc."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"628","DOI":"10.1038\/s41586-019-1420-z","article-title":"Thermal conductance of single-molecule junctions","volume":"572","author":"Cui","year":"2019","journal-title":"Nature"},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"699","DOI":"10.1021\/nl4039532","article-title":"Raman scattering in molecular junctions: A pseudoparticle formulation","volume":"14","author":"White","year":"2014","journal-title":"Nano Lett."},{"key":"ref_17","doi-asserted-by":"crossref","unstructured":"Lu, S., Zhou, Q., Guo, Y., and Wang, J. (2021). On-the-fly interpretable machine learning for rapid discovery of two-dimensional ferromagnets with high Curie temperature. Chem, in press.","DOI":"10.1016\/j.chempr.2021.11.009"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"60","DOI":"10.1021\/jacs.9b11160","article-title":"Phenazine-1,6-dicarboxamides: Redox-Responsive Molecular Switches","volume":"142","author":"Yin","year":"2020","journal-title":"J. Am. Chem. Soc."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"381","DOI":"10.1038\/nnano.2013.105","article-title":"Wiring molecules into circuits","volume":"8","author":"Lortscher","year":"2013","journal-title":"Nat. Nanotechnol."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"821","DOI":"10.1039\/C9TC06054E","article-title":"Recent progress in the development of molecular-scale electronics based on photoswitchable molecules","volume":"8","author":"Huang","year":"2020","journal-title":"J. Mater. Chem. C"},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1146\/annurev-physchem-032511-143757","article-title":"Single-molecule surface-enhanced Raman spectroscopy","volume":"63","author":"Etchegoin","year":"2012","journal-title":"Annu. Rev. Phys. Chem."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"9361","DOI":"10.1002\/anie.201703800","article-title":"Nanoscale Chemical Imaging of Interfacial Monolayers by Tip-Enhanced Raman Spectroscopy","volume":"56","author":"Shao","year":"2017","journal-title":"Angew. Chem. Int. Ed. Engl."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"26554","DOI":"10.1021\/acs.jpcc.9b08299","article-title":"Study of the Molecular Bending in Azobenzene Self-Assembled Monolayers Observed by Tip-Enhanced Raman Spectroscopy in Scanning Tunneling Mode","volume":"123","author":"Foti","year":"2019","journal-title":"J. Phys. Chem. C"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"8205","DOI":"10.1021\/acs.nanolett.1c02649","article-title":"Site-Selective Deposition of Metal-Organic Frameworks on Gold Nanobipyramids for Surface-Enhanced Raman Scattering","volume":"21","author":"Yang","year":"2021","journal-title":"Nano Lett."},{"key":"ref_25","doi-asserted-by":"crossref","unstructured":"Hu, W., and Cao, X. (2018). Monitoring Reaction Paths Using Vibrational Spectroscopies: The Case of the Dehydrogenation of Propane toward Propylene on Pd-Doped Cu(111) Surface. Molecules, 23.","DOI":"10.3390\/molecules23010126"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"28992","DOI":"10.1021\/acs.jpcc.5b09793","article-title":"Quasi-Analytical Approach for Modeling of Surface-Enhanced Raman Scattering","volume":"119","author":"Hu","year":"2015","journal-title":"J. Phys. Chem. C"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"21674","DOI":"10.1021\/acs.jpcc.0c05560","article-title":"Unveiling Anomalous Surface-Enhanced Resonance Raman Scattering on an Oxo\u2013Triruthenium Acetate Cluster Complex by a Theoretical\u2013Experimental Approach","volume":"124","author":"Santos","year":"2020","journal-title":"J. Phys. Chem. C"},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"4456","DOI":"10.1021\/acs.jpclett.0c01102","article-title":"Mechanism Study of Molecular Deformation of 2,2\u2032,5\u2032,2\u2033-Tetramethylated p-Terphenyl-4,4\u2033-dithiol Trapped in Gold Junctions","volume":"11","author":"Zhang","year":"2020","journal-title":"J. Phys. Chem. Lett."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"15248","DOI":"10.1021\/acsnano.0c05513","article-title":"Optically Induced Molecular Logic Operations","volume":"14","author":"Bi","year":"2020","journal-title":"ACS Nano"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"11623","DOI":"10.1021\/j100096a001","article-title":"Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields","volume":"98","author":"Stephens","year":"1994","journal-title":"J. Phys. Chem."},{"key":"ref_31","unstructured":"Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., and Petersson, G.A. (2009). Gaussian 09, Gaussian, Inc."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"e1293","DOI":"10.1002\/wcms.1293","article-title":"Theoretical modeling of surface and tip-enhanced Raman spectroscopies","volume":"7","author":"Hu","year":"2016","journal-title":"WIREs Comput. Mol. Sci."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"6026","DOI":"10.1021\/acs.jpclett.9b02517","article-title":"Machine Learning Protocol for Surface-Enhanced Raman Spectroscopy","volume":"10","author":"Hu","year":"2019","journal-title":"J. Phys. Chem. Lett."},{"key":"ref_34","unstructured":"(2020, April 30). QuantumATK Version 2018.06, Synopsys QuantumATK. Available online: https:\/\/www.synopsys.com\/silicon\/quantumatk.html."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"32389","DOI":"10.1039\/C7CP06329F","article-title":"Identifying the structure of 4-chlorophenyl isocyanide adsorbed on Au(111) and Pt(111) surfaces by first-principles simulations of Raman spectra","volume":"19","author":"Hu","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"773","DOI":"10.1016\/j.mejo.2008.11.012","article-title":"Theoretical demonstration of symmetric curves in asymmetric molecular junction of monothiolate alkane","volume":"40","author":"Hao","year":"2009","journal-title":"Microelectron. J."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"9043","DOI":"10.1021\/acs.jpcc.6b00767","article-title":"First-Principles Calculations of Electron Transport through Azulene","volume":"120","author":"Staykov","year":"2016","journal-title":"J. Phys. Chem. C"},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"2571","DOI":"10.1007\/s11426-010-4147-0","article-title":"Theoretical studies of the transport property of oligosilane","volume":"53","author":"Zhang","year":"2010","journal-title":"Sci. China Chem."}],"container-title":["Nanomaterials"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2079-4991\/12\/3\/571\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T22:15:44Z","timestamp":1760134544000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2079-4991\/12\/3\/571"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,2,7]]},"references-count":38,"journal-issue":{"issue":"3","published-online":{"date-parts":[[2022,2]]}},"alternative-id":["nano12030571"],"URL":"https:\/\/doi.org\/10.3390\/nano12030571","relation":{},"ISSN":["2079-4991"],"issn-type":[{"type":"electronic","value":"2079-4991"}],"subject":[],"published":{"date-parts":[[2022,2,7]]}}}