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Multi-carbazole derivatives for two-photon absorption data storage:Synthesis,optical properties and theoretical calculation

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Science china Chemistry 2010年第4期53卷 884-890页

作者： LI Lin1, YANG JiaXiang1,2, WANG CaiXia1, HU ZhangJun1, TIAN YuPeng1,2, LI Jing3, WANG ChuanKui3, LI Ming4, CHENG GuangHua4, TANG HuoHong5, HUANG WenHao5, TAO XuTang2 & JIANG MinHua2 1Department of Chemistry, Anhui university, Hefei 230039, china 2state key laboratory of crystal materials, institute of crystal materials of shandong university, jinan 250100, china 3Department of Physics, shandong Normal university, jinan 250014, china 4state key laboratory of Transient Optics and Photonics, Xi’an institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi’an 710119, china 5Department of Precision Machinery and Precision Instrumentation, university of Science and Technology of china, Hefei 230026, china 1. Department of Chemistry Anhui University Hefei 230039 China2. State Key Laboratory of Crystal Materials Institute of Crystal Materials of Shandong University Jinan 250100 China3. Department of Physics Shandong Normal University Jinan 250014 China4. State Key Laboratory of Transient Optics and Photonics Xi’an Institute of Optics and Precision Mechanics Chinese Academy of Sciences Xi’an 710119 China5. Department of Precision Machinery and Precision Instrumentation University of Science and Technology of China Hefei 230026 China

Two novel quadrupolar organic compounds, 3-(4-((E)-2-(9-butyl-9H-carbazol-6-yl) vinyl)styryl)-9-propyl-9H-carbazole (BCSPC) and 3-(3-(3-((1E)-2-(4-((E)-2-(3-(3,5-bis(9-butyl-9H-carbazol-6-yl)phenyl)-9-butyl-9H-carbazol-6-yl)vinyl)phenyl) vinyl)-9-butyl-9H-carbazol-6-yl)-5-(9-butyl-9H-carbazol-6-yl)phenyl)-9-butyl-9H-carbazole (BCPBC), with different conjugated arms, have been designed and synthesized. Their one-and two-photon absorption (TPA) and excited fluorescence properties have been experimentally investigated. The two-photon absorption cross-sections of two compounds were estimated by two-photon excited fluorescence technique using 200 fs, 76 MHz, Ti:sapphire laser, which are 22 and 154 GM for BCSPC and BCPBC, respectively. The optimal excitation wavelengths are 780 nm for both BCSPC and BCPBC. A data recording experiment proved the potential application of the materials.

关键词： initiator optical data storage fluorescence two-photon absorption theoretical calculation

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THE SYNTHESIS OF 4,5-BIS(4'-BROMOBENZYLTHIODITHIOLE-2-THIONE WITH ONE DIMENSIONAL INTERMOLECULAR INTERACTIONS

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Chinese Chemical Letters 1996年第2期7卷 103-104页

作者： Fang QI(institute of crystal materials, shandong university, jinan, 250100) institute of crystal materials Shandong University Jinan 250100 China

The title compound BBBT-Dry (C17H12Br2S5, Mr=536.42) has been synthesized and its structure feature has been described. BBBT-DTT is characterized by one dimensional chains formed by S…S (head to head) and Br…Br (tai... 详细信息

关键词： BIS THIONE WITH INTERMOLECULAR INTERACTIONS OF SYNTHESIS DITHIOLE DIMENSIONAL BROMOBENZYLTHIO

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Growth, structure and upconversion mechanisms of Ba_2ErCl_7 crystal

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Chinese Science Bulletin 2000年第11期45卷 981-984页

作者： HAN Jianru, ZHOU Guangyong, ZHANG Shujun, CHENG Zhenxiang & CHEN Huanchustate key laboratory of crystal materials, institute of crystal materials of shandong university, jinan 250100, china Stale key laboratory of crystal materials Institute of Crystal Materials of Shandong University Jinan China

The methods to grow a novel upconversion crystal Ba2ErCI7 are reported in this note. Ba2ErCI7 material was synthesized with Er2O3, BaCI2-2H2O and NH4CI by using a so-called "direct synthesis method". High quality Ba2ErCI7 single crystals with size up to 4 mm×8 mm×15 mm were grown by using the Czochralski and the Bridgman methods. Intense yellow-green luminescence was detected when the crystal was pumped by an 803 laser diode (LD). Transmittance spectrum was measured by using HITACH U-3500 spectrophotometer at room temperature for the first time, in which one can see that the transmittance is high in the range from 350 to 1 600 nm and the cut-off wavelength of the crystal was 230 nm. The upconversion mechanisms were discussed.

关键词： Ba2ErCl2 single crystal growth transmittance spectra upconversion mechanisms.

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Geometric and Electronic Structure of Squaric Acid from DFT Calculation

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Journal of materials Science & Technology 2004年第2期20卷 206-208页

作者： Xuyan XUE, Chunlei WANG and Weilie ZHONGSchool of Physics and Microelectronics, state key laboratory of crystal materials, shandong university, jinan 250100, china shandong Univ Sch Phys & Microelect State Key Lab Crystal Mat Jinan 250100 Peoples R China

The crystal and electronic structure of antiferroelectric squaric acid is studied using density functional theory method, and the exchange correlation effects are treated by the generalized approximation. In order to understand the ferroelectricity of H2SQ in the molecular plane and the antiferroelectricity in whole crystal, the density of states, charge density distribution and band structure are calculated. The result showed that O2p and C2p play important roles in the interactions between layers. The hybridizations of 02s-Hls and 02p-Hls are responsible for the tendency to ferroelectricity within each layer.

关键词： Antiferroelectricity Electronic structure Squaric acid

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Studies on synthesis and kinetics of thermodecomposition of the nickel(Ⅱ) compounds with Schiff base derived from amino acids

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Chinese Journal of Chemistry 1997年第1期15卷 54-59页

作者： LI, Shu-Lan LIU, De-Xin YANG, Zhao-HeDepartment of Chemistry, shandong university, jinan, shandong 250100, china National laboratory of crystal materials, shandong university, jinan, shandong 250100, china Department of Chemistry Shandong University Jinan Shandong 250100 China National laboratory of crystal materials Shandong University Jinan Shandong 250100 China [*]Department of Chemistry Shandong University Jinan Shandong 250100 China

Monoaqua salicylaldehyde-o-aminobenzoic acid Ni(Ⅱ) monohydrate (cp1) and monoaqua o-vanillin-o-aminobenzoic acid Ni(Ⅱ) monohydrate (cp2) were synthesized. The composition and structures of these two compounds were analyzed. Their thermal stability and non-isothermal kinetics were also investigated by use of TG and DTG curves. The possible reaction mechanisms in their first steps of thermal decomposition reactions were deduced by means of integral and differential methods. Thermodecomposition kinetic equations of the compounds are as follows:Cp1: da/At = A . exp(-E/RT) . 3/2(1 - a)4/3 . [1/(1 - a)1/3 -1]-1 Cp2 : da/At = A . exp(-E/RT) . (1 - a)

关键词： Schiff base compound amino acid nickel(Ⅱ) kinetics nonisothermal

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Experimental Investigation of Thermal Lensing in End-pumped Nd∶YVO4 crystal Using a New Simple Approach

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Chinese Journal of Lasers 1999年第2期8卷 8-13页

作者： LIU Junhai LU Jianren LU Junhua SHAO Zongshu JIANG Minhua (National laboratory of crystal materials, shandong university, jinan 250100, china) 山东大学晶体材料国家重点实验室山东济南 250100 山东大学晶体材料国家重点实验室山东济南

１ＩｎｔｒｏｄｕｃｔｉｏｎＩｎｈｉｇｈｐｏｗｅｒｓｏｌｉｄｓｔａｔｅｌａｓｅｒｓ，ｐｕｍｐｉｎｄｕｃｅｄｔｈｅｒｍａｌｆｏｃｕｓｉｎｇｉｓｏｆｐｒｉｍａｒｙｉｍｐｏｒｔａｎｃｅｂｅｃａｕｓｅｏｆｉｔｓｓｉｇｎｉ... 详细信息

１ＩｎｔｒｏｄｕｃｔｉｏｎＩｎｈｉｇｈｐｏｗｅｒｓｏｌｉｄｓｔａｔｅｌａｓｅｒｓ，ｐｕｍｐｉｎｄｕｃｅｄｔｈｅｒｍａｌｆｏｃｕｓｉｎｇｉｓｏｆｐｒｉｍａｒｙｉｍｐｏｒｔａｎｃｅｂｅｃａｕｓｅｏｆｉｔｓｓｉｇｎｉｆｉｃａｎｔｉｎｆｌｕｅｎｃｅｓｏ...

关键词： thermal lensing thermal focal length Nd∶YVO 4 crystal resonator stability

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Electron transport properties of boron-doped capped-carbon-nanotube-based molecular junctions

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Science Bulletin 2010年第36期55卷 4104-4107页

作者： ZHAO Peng1 & LIU DeSheng2 1 School of Science, university of jinan, jinan 250022, china 2 School of Physics, state key laboratory of crystal materials, shandong university, jinan 250100, china School of Science University of Jinan Jinan 250022 China School of Physics State Key Laboratory of Crystal Materials Shandong University Jinan 250100 China

Using the Landauer formalism that combines both the non-equilibrium Green’s function and first-principles density functional theory, the electron transport properties of a one-dimensional molecular junction based on capped carbon nanotubes with boron doping at various sites are investigated. The results show that the electron transport properties are strongly dependent on the boron-doping site. Negative differential resistance behavior can be observed when boron-atom dopants are present in the tip region.

关键词： carbon nanotube doping non-equilibrium Green’s function density functional theory

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SOS Calculation of Nonlinear Optical Propertiesof Synthesized ASPBPh_4

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Chemical Research in Chinese Universities 2001年第2期17卷 207-211页

作者： ZHAO Xian, TIAN Yu-peng, ZHOU Yu-fang and JIANG Min-hua (state key laboratory of crystal materials, shandong university, jinan 250100, P. R. china) LIU Yong-jun and HU Hai-quan (institute of Theoretical Chemistry, shandong university, jinan 250100) 山东大学晶体材料国家重点实验室山东济南 250100 山东大学山东济南 250100

The two-photon absorption induced lasing spectrum shows that the synthesized ASPBPh4, trans-4- [p- (N-methyl-N- (hydroxyethyl)amino) styryl]-N-methylpyridinium, has a distinct ef- ficiency of laser frequency up-conversion. This nonlinear optical property of such a kind of com- pounds is related to two-photon absorption (TPA). In our work, we used the intermediate ne- glect of differential overlap (INDO) plus single-excitation configuration interaction (SCI) method to get the basic properties of the molecule, and calculated the second hyperpolarizability and the cross section of two-photon absorption by means of sum-over-state (SOS) expression. The rela- tionship between the structure and the properties is discussed.

关键词： Two-photon absorption Semiempirical method Sum-over-state

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Theoretical Study on the Structure and Vibrational Spectra for 4-methyl-3-penten-2-one

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Chinese Chemical Letters 1999年第10期10卷 835-838页

作者： Dong Mei DU Ai Ping FU Zheng Yu ZHOU (Department of Chemistry. Qufu Normal university, shandong, Qufu 273165 2 state key laboratory of crystal materials. shandong university, shandong, jinan 250100) Qufu Normal Univ Dept Chem Shandong 273165 Qufu Peoples R China shandong Univ State Key Lab Crystal Mat Jinan 250100 Peoples R China

Density functional theory BLYP (using Becke's and Lee-Yang-Parr's correlation functionals), nb initio Hartree-Fock (HF) and hybrid DFT/HF B3LYP calculations were carried out to study the structure and vibrational spectra of 4-methyl-3-penten-2-one. The BLYP/6-31G* and scaled HF/6-31G* frequencies correspond well with each other and with available experimental assignment of the functional vibrational modes.

关键词： density functional theory vibrational spectra 4-methyl-3-penten-2-one

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A first-principles study of dihydroazulene as a possible optical molecular switch

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Science china(Physics,Mechanics & Astronomy) 2011年第3期Mechanics & Astronomy) .卷 437-441页

作者： XIA CaiJuan1, LIU DeSheng2,3 & LIU HanChen1 1 School of Science, Xi’an Polytechnic university, Xi’an 710048, china 2 School of Physics, state key laboratory of crystal materials, shandong university, jinan 250100, china 3 Department of Physics, Jining university, Qufu 273155, china 1. School of Science Xi’an Polytechnic University Xi’an 710048 China2. School of Physics State Key Laboratory of Crystal Materials Shandong University Jinan 250100 China3. Department of Physics Jining University Qufu 273155 China

By applying nonequilibrium Green's function formalism combined with first-principles density functional theory, we investigate the electronic transport properties of the dihydroazulene optical molecular switch. Three kinds of adsorption sites including the hollow, bridge and top sites are studied. The two forms of this molecule, namely the open form and the closed form, can reversibly switch from each other upon photoexcitation. Their transmission spectra are remarkably distinctive. Theoretical results show that the current of the closed form is always significantly larger than that of the open form for all three adsorption sites, which promises this system as possibly one of the good candidates for optical switches due to its unique advantage, and which may have some potential applications in the future molecular circuit.

关键词： molecular switch nonequilibrium Green’s function electronic transport density functional theory

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