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The enhanced photoluminescence of zinc oxide and polyaniline coaxial nanowire arrays in anodic oxide aluminium membranes 氧化锌和聚苯胺同轴纳米线阵列在阳极氧化铝膜中的增强光致发光
PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B201201D
Z. Zheng, Y. Xi, P. Dong, H. Huang, J. Z. Zhou, L. L. Wu, Z. H. Lin
{"title":"The enhanced photoluminescence of zinc oxide and polyaniline coaxial nanowire arrays in anodic oxide aluminium membranes","authors":"Z. Zheng, Y. Xi, P. Dong, H. Huang, J. Z. Zhou, L. L. Wu, Z. H. Lin","doi":"10.1039/B201201D","DOIUrl":"https://doi.org/10.1039/B201201D","url":null,"abstract":"A novel nanomaterial, an array of zinc oxide (ZnO) and polyaniline (PANI) coaxial nanowires, was synthesized using an anodic aluminum oxide (AAO) membrane as the template. The morphology of these coaxial nanowires was observed with transmission electron microscope (TEM). The experiments on photoluminescence (PL) of coaxial nanowires and their array in AAO membrane show that the visible emission band of ZnO shifts from 530 to 400 nm for the coaxial nanowires array in AAO membrane, and to a lower wavelength (385 nm) for coaxial nanowires in NaOH solution. When compared with the PL spectrum of ZnO nanowires array in AAO membrane, an about 100 times PL enhancement was found in the PL spectrum of ZnO and PANI coaxial nanowires array in AAO membrane. The possible explanations for these two blue shifts of visible emission band of ZnO and the PL enhancement were presented.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"58 1","pages":"63-65"},"PeriodicalIF":0.0,"publicationDate":"2002-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85929926","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 21
Distance tunnelling characteristics of solid/liquid interfaces: Au(111)/Cu2+/H2SO4 Au(111)/Cu2+/H2SO4固/液界面的距离隧穿特性
PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B205720B
G. Nagy, D. Mayer, T. Wandlowski
{"title":"Distance tunnelling characteristics of solid/liquid interfaces: Au(111)/Cu2+/H2SO4","authors":"G. Nagy, D. Mayer, T. Wandlowski","doi":"10.1039/B205720B","DOIUrl":"https://doi.org/10.1039/B205720B","url":null,"abstract":"This study examined the liquid part of solid/liquid interfaces at the atomic level. By measuring distance tunnelling characteristics the height of the potential barrier between the tip and the sample, i.e., the potential energy field the tunnelling electrons are exposed to, can be obtained, and this provides direct access to double layer properties. We found exponential IS-characteristics for the bare and the oxidised Au(111) surface, while non-exponential behaviour was obtained in the presence of ordered adlayers. The influence of the local environment just within the Helmholtz layer is strong enough to perturb the tunnelling process significantly. The electrolyte properties in the Gouy region do not change with electrode potential, the liquid in the tunnelling gap has only an average effect by lowering the barrier height.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"45 1","pages":"112-116"},"PeriodicalIF":0.0,"publicationDate":"2002-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88182861","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Femtosecond two-dimensional infrared spectroscopy: IR-COSY and THIRSTY 飞秒二维红外光谱:IR-COSY和THIRSTY
PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B109935C
N. Ge, R. Hochstrasser
{"title":"Femtosecond two-dimensional infrared spectroscopy: IR-COSY and THIRSTY","authors":"N. Ge, R. Hochstrasser","doi":"10.1039/B109935C","DOIUrl":"https://doi.org/10.1039/B109935C","url":null,"abstract":"The femtosecond two-dimensional infrared (2D IR) spectroscopy that was recently developed shows great promise for determining the dynamics of molecular structure at ultrafast time scales that are hard to access by NMR and X-ray diffraction methods. This Perspective focuses on the IR-COSY and THIRSTY methods that are based on heterodyned three pulse photon echoes. The relationships of 2D spectral properties coupling, structure, correlated fluctuations, energy transfer, and orientational motions to experimental results on small peptides and molecules are described. The status of this exciting new field is also discussed.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"174 1","pages":"17-26"},"PeriodicalIF":0.0,"publicationDate":"2002-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81562364","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 29
Shear-induced crystallization of polyethylene studied by small- and wide-angle X-ray scattering (SAXS/WAXS) techniques 用小角和广角x射线散射(SAXS/WAXS)技术研究了聚乙烯的剪切诱导结晶
PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B206832J
E. Heeley, Ariana C. Morgovan, W. Bras, I. Dolbnya, A. Gleeson, A. Ryan
{"title":"Shear-induced crystallization of polyethylene studied by small- and wide-angle X-ray scattering (SAXS/WAXS) techniques","authors":"E. Heeley, Ariana C. Morgovan, W. Bras, I. Dolbnya, A. Gleeson, A. Ryan","doi":"10.1039/B206832J","DOIUrl":"https://doi.org/10.1039/B206832J","url":null,"abstract":"Shear induced crystallization of commercial grade polyethylenes (PE) have been investigated using simultaneous SAXS and WAXS, enabling real time studies of the kinetics and structure development to be performed.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"1 1","pages":"158-160"},"PeriodicalIF":0.0,"publicationDate":"2002-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89777624","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Calculation of anharmonic vibrational spectroscopy of small biological molecules 小生物分子的非谐振动谱计算
PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B208000A
R. Gerber, B. Brauer, S. Gregurick, G. Chaban
{"title":"Calculation of anharmonic vibrational spectroscopy of small biological molecules","authors":"R. Gerber, B. Brauer, S. Gregurick, G. Chaban","doi":"10.1039/B208000A","DOIUrl":"https://doi.org/10.1039/B208000A","url":null,"abstract":"The role of anharmonic effects in the vibrational spectroscopy of small biological molecules and their 1 ∶ 1 complexes with water is discussed. The strengths and limitations of the vibrational self-consistent field (VSCF) method and its extensions as a computational tool for this purpose are examined. Anharmonic coupling between different vibrational modes is found to be very important for these systems, even for fundamental transitions, and incorporation of these effects seems essential for quantitative interpretation of experimental data. Both analytical, empirical force fields, and potential surfaces computed from electronic structure methods are used in VSCF calculations of several benchmark systems and compared with experimental spectroscopic data. Glycine in several conformers, the glycine–water complex, and N-methylacetamide are among the systems discussed. The main conclusions are: (1) Electronic structure methods such as MP2/DZP and density functional B97, give very good agreement with experimental data. Thus, MP2 and B97 clearly provide an accurate description of the anharmonic interactions. VSCF calculations, including all modes, with MP2, B97 and other successful methods are presently feasible for molecules with up to 15-20 atoms. (2) The electronic structure methods seem to give spectroscopic predictions in much better accord with experiment than standard empirical force fields such as AMBER or OPLS. The anharmonic couplings provided by these methods differ greatly, in the cases tested to date, from the ab initio ones. The implications of these results for future modeling of small biomolecules are discussed. Comments are provided on future directions in this subject, including extensions to large biomolecules.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"5 1","pages":"142-150"},"PeriodicalIF":0.0,"publicationDate":"2002-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81741241","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 36
Are guanine tetrads stabilised by bifurcated hydrogen bonds? An AIM topological analysis of the electronic density 鸟嘌呤四聚体是否被分叉的氢键稳定?电子密度的AIM拓扑分析
PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B204736E
G. Louit, A. Hocquet, M. Ghomi, M. Meyer, J. Sühnel
{"title":"Are guanine tetrads stabilised by bifurcated hydrogen bonds? An AIM topological analysis of the electronic density","authors":"G. Louit, A. Hocquet, M. Ghomi, M. Meyer, J. Sühnel","doi":"10.1039/B204736E","DOIUrl":"https://doi.org/10.1039/B204736E","url":null,"abstract":"Following a previous publication (M. Meyer, M. Brandl and J Suhnel, J. Phys. Chem. A, 2001, 105, 8223–8225) on quantum mechanical calculations of guanine tetrads where the issue of the difference between bifurcated and Hoogsteen conformations was addressed geometrically and energetically, we tackle the problem from the Atoms in Molecules (AIM) point of view of the topological analysis of the electronic density. We provide electronic argumentation to discuss the bifurcated or Hoogsteen issue, from the analysis of density and laplacian at the bond critical point criteria, and from the integration of atomic properties. The Hoogsteen hydrogen bonding network appears to be stronger than the bifurcated one, and benefits more from cooperativity.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"59 1","pages":"94-98"},"PeriodicalIF":0.0,"publicationDate":"2002-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80520503","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 19
Spectroscopy of reactive potential energy surfaces 反应势能面光谱学
PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B202218D
D. Neumark
{"title":"Spectroscopy of reactive potential energy surfaces","authors":"D. Neumark","doi":"10.1039/B202218D","DOIUrl":"https://doi.org/10.1039/B202218D","url":null,"abstract":"This perspective reviews experiments in which spectroscopy rather than scattering is used to probe reactive potential energy surfaces. The application of negative ion photodetachment to the transition state spectroscopy of benchmark reactions is described, followed by a brief description of recent transition state spectroscopy experiment starting from clustered precursor anions that probe the effects of solvation on transition state spectroscopy and dynamics. Experiments on the spectroscopy of open-shell “pre-reactive” complexes are also discussed.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"5 1","pages":"76-81"},"PeriodicalIF":0.0,"publicationDate":"2002-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81565564","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 36
Convergence from clusters to the bulk solid: an ab initio investigation of clusters NanCln (n=2-40) 从团簇到大块固体的收敛:团簇NanCln的从头算研究(n=2-40)
PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B202278H
Jinfeng Lai, Xin Lu, Lan-Sun Zheng
{"title":"Convergence from clusters to the bulk solid: an ab initio investigation of clusters NanCln (n=2-40)","authors":"Jinfeng Lai, Xin Lu, Lan-Sun Zheng","doi":"10.1039/B202278H","DOIUrl":"https://doi.org/10.1039/B202278H","url":null,"abstract":"The electronic structures of a series of sodium chloride clusters (NaCl) n (n = 2–40) cut out from the NaCl solid have been investigated by means of ab initio calculations. The calculation results demonstrated a good correlation of the topologic parameters N d (the total amount of dangling bonds of a cut-out cluster) and β (the average dangling bonds on each in-cluster atom) with the stability of clusters as well as an evident convergence from clusters to the bulk solid. Particularly, we found that the effective charges on the Cl anions are more site dependent than size dependent.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"38 1","pages":"82-87"},"PeriodicalIF":0.0,"publicationDate":"2002-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89935700","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 8
Resonances in bimolecular reactions 双分子反应中的共振
PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B110570A
Kopin Liu, R. T. Skodje, D. Manolopoulos
{"title":"Resonances in bimolecular reactions","authors":"Kopin Liu, R. T. Skodje, D. Manolopoulos","doi":"10.1039/B110570A","DOIUrl":"https://doi.org/10.1039/B110570A","url":null,"abstract":"In this Perspective we briefly review our recent studies which prove unequivocally the existence of a quantum dynamical resonance in the F + HD → HF + D reaction. The signatures of the resonance in the integral and differential cross sections of this reaction are elucidated. The interplay between experiment and theory is crucial in establishing the existence of a resonance in a bimolecular reaction and in revealing its physical characteristics.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"23 1","pages":"27-33"},"PeriodicalIF":0.0,"publicationDate":"2002-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84724087","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 37
Vibrational modes of CH bonds in n-paraffin molecular chains: an algebraic description 正石蜡分子链中CH键的振动模式:代数描述
PhysChemComm Pub Date : 2002-01-01 DOI: 10.1039/B201553F
Tijana Marinković, S. Oss
{"title":"Vibrational modes of CH bonds in n-paraffin molecular chains: an algebraic description","authors":"Tijana Marinković, S. Oss","doi":"10.1039/B201553F","DOIUrl":"https://doi.org/10.1039/B201553F","url":null,"abstract":"We apply the one-dimensional vibron model to compute energies and infrared intensities of CH vibrational modes (stretching and bending states) of n-paraffin molecules. We consider the possible onset of interactions between different kinds of bending motions as well as that of anharmonic resonances between CH stretching modes and CH bending overtone/combination vibrations.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"27 1","pages":"66-75"},"PeriodicalIF":0.0,"publicationDate":"2002-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78162897","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
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