Quasi-Analytical Approach for Modeling of Surface-Enhanced Raman Scattering

Surface-enhanced Raman scattering has become a powerful analytical tool for the characterization of molecules adsorbed on metal surfaces. The lack of reliable computational methods to accurately as ...

[1]  Bo Liu,et al.  Study of molecular junctions with a combined surface-enhanced Raman and mechanically controllable break junction method. , 2006, Journal of the American Chemical Society.

[2]  D. L. Jeanmaire,et al.  Surface raman spectroelectrochemistry: Part I. Heterocyclic, aromatic, and aliphatic amines adsorbed on the anodized silver electrode , 1977 .

[3]  Wei Hu,et al.  Cluster approximations of chemically enhanced molecule-surface Raman spectra: The case of trans-1,2-bis (4-pyridyl) ethylene (BPE) on gold , 2013 .

[4]  R Stanley Williams,et al.  Gold nanofingers for molecule trapping and detection. , 2010, Journal of the American Chemical Society.

[5]  Zhilin Yang,et al.  Core-shell nanoparticle based SERS from hydrogen adsorbed on a rhodium(111) electrode. , 2011, Chemical communications.

[6]  Lasse Jensen,et al.  Understanding the molecule-surface chemical coupling in SERS. , 2009, Journal of the American Chemical Society.

[7]  S. Cannistraro,et al.  Lévy statistics of vibrational mode fluctuations of single molecules from surface-enhanced Raman scattering. , 2005, Physical review letters.

[8]  A. D. McLean,et al.  Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 , 1980 .

[9]  Bing Zhao,et al.  Surface-enhanced Raman spectroscopy and density functional theory study on 4,4'-bipyridine molecule. , 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[10]  R. Dasari,et al.  Single Molecule Detection Using Surface-Enhanced Raman Scattering (SERS) , 1997 .

[11]  G. Schatz,et al.  Surface-enhanced raman scattering of pyrazine at the junction between two Ag20 nanoclusters. , 2006, Nano letters.

[12]  Louis E. Brus,et al.  Ag Nanocrystal Junctions as the Site for Surface-Enhanced Raman Scattering of Single Rhodamine 6G Molecules , 2000 .

[13]  Wei Hu,et al.  Vibrational identification for conformations of trans-1,2-bis (4-pyridyl) ethylene in gold molecular junctions , 2015 .

[14]  Derek A. Long,et al.  The Raman Effect , 2002 .

[15]  J. Martins,et al.  A straightforward method for generating soft transferable pseudopotentials , 1990 .

[16]  L. Jensen,et al.  Importance of Correctly Describing Charge-Transfer Excitations for Understanding the Chemical Effect in SERS. , 2012, The journal of physical chemistry letters.

[17]  Zhong Lin Wang,et al.  Shell-isolated nanoparticle-enhanced Raman spectroscopy , 2010, Nature.

[18]  S. Joo,et al.  Excitation‐wavelength‐dependent charge transfer resonance of bipyridines on silver nanoparticles: surface‐enhanced Raman scattering study , 2007 .

[19]  T. Bučko,et al.  A density-functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: II. Vibrational spectroscopy , 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

[20]  Xin Xu,et al.  Revealing the molecular structure of single-molecule junctions in different conductance states by fishing-mode tip-enhanced Raman spectroscopy , 2011, Nature communications.

[21]  E. Taglauer,et al.  Low-energy ion scattering at surfaces , 1993 .

[22]  Zhong-Qun Tian,et al.  Tip-enhanced Raman spectroscopy for investigating adsorbed species on a single-crystal surface using electrochemically prepared Au tips , 2007 .

[23]  D. Ohlberg,et al.  Study of molecular trapping inside gold nanofinger arrays on surface-enhanced Raman substrates. , 2011, Journal of the American Chemical Society.

[24]  Jian-Feng Li,et al.  Synthesis of ultrathin and compact Au@MnO2 nanoparticles for shell-isolated nanoparticle-enhanced Raman spectroscopy (SHINERS) , 2012 .

[25]  R. Sternheimer,et al.  ELECTRONIC POLARIZABILITIES OF IONS FROM THE HARTREE-FOCK WAVE FUNCTIONS , 1954 .

[26]  Gilad Haran,et al.  Time-Dependent Single-Molecule Raman Scattering as a Probe of Surface Dynamics , 2001 .

[27]  Mototsugu Suzuki,et al.  Adsorption characteristics of 4,4′-bipyridine molecules on gold nanosphere films studied by surface-enhanced Raman scattering , 2006 .

[28]  T. Bučko,et al.  A density functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: I. Molecular and dissociative adsorption , 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

[29]  Steven R. Emory,et al.  Probing Single Molecules and Single Nanoparticles by Surface-Enhanced Raman Scattering , 1997, Science.

[30]  R. V. Van Duyne,et al.  Probing the structure of single-molecule surface-enhanced Raman scattering hot spots. , 2008, Journal of the American Chemical Society.

[31]  Markus Reiher,et al.  Quantum chemical calculation of vibrational spectra of large molecules—Raman and IR spectra for Buckminsterfullerene , 2002, J. Comput. Chem..

[32]  J. Perdew,et al.  Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.

[33]  D. Mayer,et al.  In situ infrared study of 4,4'-bipyridine adsorption on thin gold films , 2002 .

[34]  T. Komeda,et al.  Tip-enhanced Raman spectroscopy of 4,4′-bipyridine and 4,4′-bipyridine N,N'-dioxide adsorbed on gold thin films , 2013 .

[35]  Hiroaki Misawa,et al.  Single molecule dynamics at a mechanically controllable break junction in solution at room temperature. , 2013, Journal of the American Chemical Society.

[36]  J. Eiler,et al.  Body temperatures of modern and extinct vertebrates from 13C-18O bond abundances in bioapatite , 2010, Proceedings of the National Academy of Sciences.

[37]  Weidong Ruan,et al.  Surface-enhanced Raman scattering of 4,4′-bipyridine on silver by density functional theory calculations , 2009 .

[38]  R. C. Weast.  HANDBOOK OF CHEMISTRY AND PHYSICS, 49th ed , 1969 .

[39]  P. Ordejón,et al.  Density-functional method for nonequilibrium electron transport , 2001, cond-mat/0110650.

[40]  Blöchl,et al.  Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.

[41]  F. Bechstedt,et al.  Linear optical properties in the projector-augmented wave methodology , 2006 .

[42]  M. Fleischmann,et al.  Raman spectra of pyridine adsorbed at a silver electrode , 1974 .

[43]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[44]  J. Bokor,et al.  Chemical Raman enhancement of organic adsorbates on metal surfaces. , 2010, Physical review letters.

[45]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[46]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.