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About the Journal Editorial Board Indexed In Impact Factor Contact Us   Articles in Press Elsevier Current Issue Journal Archives Paper Search Chemistry Journals Online Submission Inquiry Online Info for Authors   Info for Reviewers Reviewing Online         Acta Phys. -Chim. Sin., Vol.24 , No.08     Aug. 6, 2008   Table of Contents   Article   Note         Table of Contents     0     Table of Contents for Vol.24 No.8     ...     2008 Vol. 24 (08):  [Abstract ] ( 223 ) [PDF 2480KB ]( 217 ) Cite this article Article     1 DENG Wen-Ping, XU Gang, WAN Lei, LIU An-Wen, GAO Bo, DU Jun-He, HU Shui-Ming and CHEN Yang     Apparatus for High-Resolution Solid Hydrogen Matrix Isolation Spectroscopy and Its Application     Apparatus integrating a Fourier transform-infrared (FT-IR) spectrometer and a mid-infrared difference frequency generation (DFG) laser pectrometer was built for the study of the matrix isolation spectrumin solid molecular hydrogen. A 3-cm-long molecular h...     2008 Vol. 24 (08): 1329-1334 [Abstract ] ( 424 ) [PDF 589KB ]( 481 ) Cite this article 2 ZHANG Feng, CAO Zhen-Zhou, QIN Xiao, LIU Yu-Zhu, WANG Yan-Mei and ZHANG Bing     C—Br Bond Dissociation Mechanisms of 2-Bromothiophene and 3-Bromothiophene at 267 nm     C—Br bond dissociation mechanisms of 2-bromothiophene and 3-bromothiophene at 267 nm were investigated using ion velocity imaging technique. Translational energy distributions and angular distributions of the photoproducts, Br(2P3/2) and Br*(2P1/2), were...     2008 Vol. 24 (08): 1335-1341 [Abstract ] ( 397 ) [PDF 1268KB ]( 429 ) Cite this article 3 ZHANG Lei, ZHENG Ling-Min, GUO Jia-Xiu, WU Dong-Dong, GONG Mao-Chu, WANG Jian-Li and CHEN Yao-Qiang     Structure Evolution Process of Ce0.65Zr0.25Y0.1O1.95 Prepared by Oxidation-Coprecipitation Method     Ce0.65Zr0.25Y0.1O1.95 oxides were prepared by oxidation-coprecipitation method using ammonia and salvolatile as precipitators. The as-prepared samples were thermally treated at different temperatures and characterized by thermogravimetry-differential scan...     2008 Vol. 24 (08): 1342-1346 [Abstract ] ( 384 ) [PDF 220KB ]( 459 ) Cite this article 4 ZHOU Tian-Hua and ZHAO Jian-Xi     Thermotropic Liquid Crystals of Double-Chain Zwitterionic Surfactants (C16)2NCnS     A series of double-chain sulfobetain zwitterionic surfactants with varying carbon number of the intercharge group (spacer), (C16H33)2NCH3(CH2)nSO3, where n=2, 3, 4, and 6, referred to as (C16)2NCnS, were synthesized. The influence of the spacer length on ...     2008 Vol. 24 (08): 1347-1352 [Abstract ] ( 361 ) [PDF 1269KB ]( 416 ) Cite this article 5 ZHANG Cai-Rong, CHEN Hong-Shan, CHEN Yu-Hong, WEI Zhi-Qiang and PU Zhong-Sheng     DFT Study on Methanofullerene Derivative [6,6]-Phenyl-C61 Butyric Acid Methyl Ester     Density functional theory (DFT) and time-dependent density functional theory (TDDFT) with hybrid functional B3LYP were used to investigate several physical and chemical properties of [6,6]-phenyl-C61 butyric acid methyl ester (PCBM), including the geometr...     2008 Vol. 24 (08): 1353-1358 [Abstract ] ( 378 ) [PDF 1549KB ]( 552 )[Supporting Info290KB] Cite this article 6 SUN Yi, XU Juan, CAI Wen-Bin and JIANG Zhi-Yu     Mechanism of Photokilling LoVo Cells by Nano TiO2 Photocatalytic Oxidation Combined with Immunity and Electroporation Method     The nano TiO2 photocatalytic oxidation method combined with immunity and electroporation techniques performed high efficiency for photokilling LoVo cancer cells even at very low concentration (3.12 μg·mL-1). In this method, the LoVo cells could be kille...     2008 Vol. 24 (08): 1359-1365 [Abstract ] ( 356 ) [PDF 1815KB ]( 372 ) Cite this article 7 LV Cun-Qin, LING Kai-Cheng, SHANG Zhen-Feng and WANG Gui-Chang     Adsorption of Methyl, Amido and Methylamine Species on the Clean and C(N, O) Modified Mo(100) Surfaces     The adsorption of the species(CH3, NH2, and CH3NH2) on clean and carbon(nitrogen or oxygen) modified Mo(100) surfaces has been investigated by the first-principles DFT-GGA calculations with the slab model. The calculated results showed that the adsorp...     2008 Vol. 24 (08): 1366-1370 [Abstract ] ( 380 ) [PDF 841KB ]( 438 ) Cite this article 8 XU Si-Yu, ZHAO Feng-Qi, YI Jian-Hua, HU Rong-Zu, GAO Hong-Xu, LI Shang-Wen, HAO Hai-Xia and PEI Qing     Thermal Behavior and Non-Isothermal Decomposition Reaction Kinetics of Composite Modified Double Base Propellant Containing CL-20     Thermal behavior under pressures of 0.1, 4, and 7MPa and non-isothermal decomposition reaction kinetics under pressures of 4 and 7MPa of the composite modified double base propellant containing hexanitrohexaazaisowurtzitane (CL-20-CMDB propellant) were in...     2008 Vol. 24 (08): 1371-1377 [Abstract ] ( 393 ) [PDF 206KB ]( 423 ) Cite this article 9 ZHANG Jing-Nan, TAN Zhi-Cheng, LIU Bei-Ping, SHI Quan and TONG Bo     Low-Temperature Heat Capacities and Thermochemistry Properties of Sm(Val)Cl3·6H2O     Heat capacities of the complex of rare-earth element with valine [Sm(Val)Cl3·6H2O] were measured with a high-precision automatic adiabatic calorimeter over the temperature range from 80 to 376 K, and the thermodynamic unctions (HT-H298.15 and ST-S298.15)...     2008 Vol. 24 (08): 1378-1382 [Abstract ] ( 388 ) [PDF 305KB ]( 415 ) Cite this article 10 LI Hai-Long, LUO Wu-Lin, CHEN Tao, TIAN Wen-Yu, SUN Mao, LI Chun, ZHU Di, LIU Ran-Ran, ZHAO Yu-Liang and LIU Chun-Li     Preparation and Photocatalytic Performance of Titania Nanotubes Loaded with Ag Nanoparticles     Titania nanotubes (TNTs) were synthesized by hydrothermal treatment of rutile-phase TiO2 nanoparticles in 10 mol·L-1NaOHsolution at 110 ℃ for 24 h. The Ag loaded titania nanotubes (Ag/TNTs) were obtained by chemical deposition method with the TNTs suspe...     2008 Vol. 24 (08): 1383-1386 [Abstract ] ( 376 ) [PDF 586KB ]( 423 ) Cite this article 11 OZCAN Muzaffer, KARADAGG Faruk and DEHRII Ilyas     Interfacial Behavior of Cysteine between Mild Steel and Sulfuric Acid as Corrosion Inhibitor     Interfacial behavior of cysteine (Cys) between mild steel and sulfuric acid solution as a corrosion inhibitor has been studied with electrochemical AC (alternating current) and DC (direct current) techniques at (25.0±0.1) ℃. The AC impedance results wer...     2008 Vol. 24 (08): 1387-1392 [Abstract ] ( 376 ) [PDF 256KB ]( 430 ) Cite this article 12 WANG Jun-Xia, YU Feng, LIU Jing, LIU Shi-Lin and ZHOU Xiao-Guo     Reaction Mechanism of Hydroxyl Anion with Benzene     The reaction mechanism of hydroxyl anion and benzene has been theoretically studied at the G3MP2B3 level of theory. All possible thermodynamic product channels are considered and investigated. The [C6H6…OH]- complex formation has been found on the most f...     2008 Vol. 24 (08): 1393-1399 [Abstract ] ( 377 ) [PDF 316KB ]( 417 ) Cite this article 13 WANG Li-Na, LIU Zhong-Wei, ZHU Ai-Min, ZHAO Guo-Li and XU Yong     Numerical Simulation of·OH and HO2· Radicals in Dielectric Barrier Discharge Plasmas     Electron energy distribution functions for N2/O2/H2O/HCHO dielectric barrier discharge plasma were obtained by numerically solving the Boltzmann equation. The electron-molecule reaction constants were calculated using the computed electron energy distribu...     2008 Vol. 24 (08): 1400-1404 [Abstract ] ( 372 ) [PDF 219KB ]( 407 ) Cite this article 14 LI Ming-Li, XU Ming-Xia, LIANG Hui, LI Xiao-Lei and XU Ting-Xian     Preparation and Dielectric Properties of Mn-Doped Ba0.6Sr0.4TiO3-MgTiO3 Composite Ceramics     Barium strontium titanate (Ba0.6Sr0.4TiO3, BST) nano-powders were prepared using Ba(NO3)2, Sr(NO3)2, oxalic acid dehydrate, and tetrabutyl titanate (Ti(OC4H9)4) as precursors by the chemical co-precipitation method. The product was characterized by thermo...     2008 Vol. 24 (08): 1405-1410 [Abstract ] ( 344 ) [PDF 1786KB ]( 387 ) Cite this article 15 LEE Shih-Fong, CHANG Yung-Ping and LEE Li-Ying     Enhancement of Field Emission Characteristics for Multi-Walled Carbon Nanotubes Treated with a Mixed Solution of Chromic Trioxide and Nitric Acid     A simple acid treatment method was applied to functionalize the surface and to modify the structures of multi-walled carbon nanotubes (CNTs) grown on silicon substrates using a mixed solution of chromic trioxide (CrO3) and nitric acid (HNO3). Scanning ele...     2008 Vol. 24 (08): 1411-1416 [Abstract ] ( 334 ) [PDF 1382KB ]( 358 ) Cite this article 16 CHEN Zhi-Ping, GAO Bao-Jiao and YANG Xiao-Feng     Adsorption Mechanism of Bilirubin on Aminated Crosslinking Microspheres of PGMA     The crosslinking microspheres of poly (glycidyl methacrylate) (PGMA) were modified chemically with aminating agents, hexanediamine and three kinds of multi-ethylene multi-amine. The effects of various factors, such as the chemical structures of the aminat...     2008 Vol. 24 (08): 1417-1424 [Abstract ] ( 365 ) [PDF 520KB ]( 378 ) Cite this article 17 ZHANG Hui, ZHU Li-Qun, LI Wei-Ping and LIU Hui-Cong     Sonochemical Fabrication and Electrochemical Performance of Electrode Materials Containing Rare Earth Yttrium     In order to improve the electrochemical performance of zinc electrodes in alkaline batteries, several sonochemically modified zinc powders were successfully prepared in different concentrations of Y(NO3)3 solutions by means of ultrasonic immersion. Moreov...     2008 Vol. 24 (08): 1425-1431 [Abstract ] ( 400 ) [PDF 914KB ]( 450 ) Cite this article 18 XING Hai-Ying, FAN Guang-Han, ZHOU Tian-Ming, LI Shu-Ti, Ding Shao-Feng, SUN Hui-Qing and Dong Hai-Ping     Electronic Structure and Optical Properties of GaN by Mn-Doping     Electronic structure and optical properties for several Mn doping GaN(Ga1-xMnxN) were calculated using density functional theory. We found that the formation of a 100% spin polarized impurity band in band structure of Ga1-xMnxN which was primarily due to ...     2008 Vol. 24 (08): 1432-1438 [Abstract ] ( 358 ) [PDF 1257KB ]( 383 ) Cite this article 19 ZHANG Xu-Zhi and JIAO Kui     Single-Walled Carbon Nanotubes and RoomTemperature Ionic Liquid Composite Film Modified Electrode     A gel-like paste was made by mixing 1:1 (w/w) carboxylic group-functionalized short single-walled carbon nanotubes (S-SWNTs) and a kind of room temperature ionic liquid (RTIL), 1-butyl-3-methylimidazolium hexafluorophosphate (BMIMPF6). The composite film ...     2008 Vol. 24 (08): 1439-1444 [Abstract ] ( 367 ) [PDF 283KB ]( 381 ) Cite this article 20 LI Yan-Wei, YAO Jin-Huan and YANG Chuan-Lu     Electron Transport Properties of DiphenylacetyleneMolecular Wire     The electron transport properties of diphenylacetylene molecular wires with various conformations were studied by the first-principles density functional theory (DFT) and the non-equilibriumGreen function (NEGF) technique. The electron transport propertie...     2008 Vol. 24 (08): 1445-1450 [Abstract ] ( 371 ) [PDF 834KB ]( 389 ) Cite this article 21 MAO Rong-Rong, LV Yang, ZHOU Li-Chuan, LI Qin-Ning and LI Shen-Min     Molecular Dynamics Simulation of the Vibrational Energy Relaxation of I2 in Nano-confined Argon Solution     The vibrational energy transfer of I2 in argon solution confined in a nano-spherical cavity has been simulated by the equilibriummolecular dynamics (EMD) approach. The solute vibrational energy relaxation time T1, as a function of the radius of the spheri...     2008 Vol. 24 (08): 1451-1458 [Abstract ] ( 332 ) [PDF 365KB ]( 374 ) Cite this article 22 LI Qiao-Xia, WANG Zhen-Yao, HAN Wei and HAN En-Hou     Analysis on the Corrosion Rust of Carbon Steel Exposed to Salt Lake Area for 25 Months     The rust layers formed on upward and downward surfaces of carbon steel exposed to salt lake atmosphere for 25 months were investigated by scanning electron microscopy (SEM), electron probe micro analyzer (EPMA), X-ray diffraction (XRD), infrared transmiss...     2008 Vol. 24 (08): 1459-1464 [Abstract ] ( 369 ) [PDF 1771KB ]( 389 ) Cite this article 23 YU Hui-Cheng, CHEN Bai-Zhen, SHI Xi-Chang, LI Bing and WU Hai-Ying     Preparation and Electrochemical Properties of Trivalent Chromium Coating on 6063 Aluminium Alloy     Chromium (Cr3+) conversion coating was prepared on 6063 aluminium alloy using chromic potassium sulfate and phosphoric acid. Tafel polarization curves and electrochemical impedance spectroscopy (EIS) were used to investigate the electrochemical properties...     2008 Vol. 24 (08): 1465-1470 [Abstract ] ( 349 ) [PDF 264KB ]( 368 ) Cite this article 24 LUO Shi-Xia, ZHANG Xiao-Yi, ZHANG Si-Ting, ZHU Huai-Wu, HU Ji-Wei and WEI Gang     Influence of Substituents on Electron Transport through the Single-Molecule Mercapto-Azobenzene     The influence of substituents on electron transport through single-molecule mercapto-azobenzene were investigated by using density functional theory (DFT) B3LYP/6-31G** to calculate the geometry and electronic structure changes. With the introduction of e...     2008 Vol. 24 (08): 1471-1476 [Abstract ] ( 338 ) [PDF 772KB ]( 365 ) Cite this article 25 MA Wen-Jin, ZHANG Xian-Ming, XU Xiao-Hong, WANG Yan-Bin and WU Hai-Shun     Structure Characteristics and Stability of CnAl2 (n=1-10) Clusters     The density functional theory (DFT) was used to investigate the geometries, electronic structures, and frequencies of CnAl2 (n=1-10) clusters. At B3LYP/6-311G* level, the ground state of CAl2 was a planar structure while other CnAl2 clusters were linear s...     2008 Vol. 24 (08): 1477-1480 [Abstract ] ( 406 ) [PDF 490KB ]( 481 ) Cite this article 26 TIAN Zhen-Ning and XU Xuan     Theoretical Study on the Isomers of [M(CO)3(PPh2py)2] (M=Fe, Ru) Complex     Three conformations of [M(CO)3(PPh2py)2] (M=Fe, Ru), HH conformation representing that both P atoms on the PPh2py coordinated to M, HT conformation representing that P and N atoms on two different PPh2py coordinated to M, and HH’ representing that two N ...     2008 Vol. 24 (08): 1481-1486 [Abstract ] ( 401 ) [PDF 1381KB ]( 481 ) Cite this article 27 SUN Zhe and SONG Hai-Hua     Stratification in Bimodal Polymer Brushes     The density profiles in a mixture of bimodal polymer brushes and solvent were simulated with the aid of a self-consistent field theory (SCFT). The results showed that the bimodal brushes in good solvent form two sub-layers, which were in good agreement wi...     2008 Vol. 24 (08): 1487-1492 [Abstract ] ( 383 ) [PDF 276KB ]( 461 ) Cite this article Note     28 ZENG Yu-Yao and ZHANG Bing-Jian     Designed Metal-Organic Frameworks Based on MOF-5 and Their Methane Adsorption Calculation by Grand Canonical Monte Carlo Method     10 metal-organic framework molecules (MOFs) were designed based on the idea that the corners of those MOFs are consistent with that of MOF-5 (the complex with 1,4-benzenedicarboxylate as linker and Zn4O cluster as corner) but their linkers were changed in...     2008 Vol. 24 (08): 1493-1497 [Abstract ] ( 414 ) [PDF 577KB ]( 441 ) Cite this article 29 CHEN Yu, WANG Zhong-Li, YU Chun-Yang, XIA Ding-Guo and WU Zi-Yu     Electrochemical Properties of Mo-Doped LiFePO4 Cathode Material     Mo-doped LiFePO4 was prepared using (NH4)6Mo7O24·4H2O as doping starting material by solid state method under N2 atmosphere. The Mo-doped LiFePO4 samples were characterized by X-ray diffraction, scanning electron microscope, X-ray photoelectron spectrum,...     2008 Vol. 24 (08): 1498-1502 [Abstract ] ( 345 ) [PDF 398KB ]( 384 ) Cite this article 30 ZHENG Bo, LI He-Xian, WANG Guo-Chang, LIU Kun, YUAN Wei, LI He and LIANG Bo     Supramolecular Complexation in Water-Methanol Mixtures     The complex structures in the entire composition range of water-methanol mixture were studied by pyrene fluorescence probe. The results showed that the decrease rate of I1/I3, the pyrene scale for solvent polarity, exhibited clear dependence on the mole f...     2008 Vol. 24 (08): 1503-1506 [Abstract ] ( 381 ) [PDF 218KB ]( 408 ) Cite this article 31 QU Jun-E, GUO Xing-Peng, ZHANG Jin-Zhi and CAI Shi-Gan     Electrochemical Behavior and Micro Adhesive Force Characteristic of Corrosion Inhibition Film     Traditional electrochemical testing technology and atomic force microscopy (AFM) force curve measurement were performed to research the adsorption behavior of corrosion inhibition film on dodecanethiol/gold electrode and sodiumdodecyl sulfate (SDS)/alumin...     2008 Vol. 24 (08): 1507-1512 [Abstract ] ( 368 ) [PDF 281KB ]( 382 ) Cite this article 32 RUAN Xiao-Yun, FANG Yun and FAN Ye     Preparation of Ultrafine Nickel Powders in SDS-PVP Aqueous Solution     Ultrafine nickel powders were prepared fromnickel chloride reduced by hydrazine in aqueous solution of sodium dodecyl sulfate (SDS)-polyvinylpyrrolidone (PVP). SEMresults showed that the reduced products were sphere with special needle-like morphology. XR...     2008 Vol. 24 (08): 1513-1518 [Abstract ] ( 372 ) [PDF 1292KB ]( 398 ) Cite this article 33 JIN Zheng-Wei and WANG Xiao-Dong     Mechanism of Acidity-Induced Mesostructure Transformation for Highly Ordered Mesoporous Silica Materials and Their Functionalizations     Highly ordered mesoporous silica materials were synthesized by templating with a nonionic triblock copolymer (Pluronic P104(PEO27-PPO61-PEO27)) via a two-step pathway in mildly acidic conditions. The mechanism of this transformation was also investigated....     2008 Vol. 24 (08): 1519-1523 [