The emission spectra of microwave plasma was in line measured in visible light wave band using a self made optical fiber spectrometer, the change rule of the atomic hydrogen ( H ) and double carbon radical( C 2) was g...The emission spectra of microwave plasma was in line measured in visible light wave band using a self made optical fiber spectrometer, the change rule of the atomic hydrogen ( H ) and double carbon radical( C 2) was given under different CH 4/H 2 ratios of volume flow. The effect of atomic hydrogen ( H ) on CVD diamond, deposited high quality and transparent diamond film by microwave plasma CVD (MPCVD) was analyzed according to the measured results by scanning electron microscopy(SEM), laser Raman spectrometry(Raman), and Fourier transform infrared spectrometry(FTIR). The results showed that the diamond film consisted of (220) orientation and it was homogeneous, compact, low defective, high quality film, its infrared transmissibility was about 70%, approached theoretical transmissibility of diamond. It was key conditions that a large number of atomic hydrogen ( H γ ) and double carbon radical( C 2) exist in the course of high quality diamond film growth. The research provided a rapid method for technology exploration of microwawe plasma CVD, and a reliable basis for research on growth mechanism of diamond film.展开更多
The structures and electronic spectra of the derivatives of C60-P-2,4,6-triphenyl borazinc have been studied by using AM 1 method. The calculated results indicate that this kind of compounds has a lower energy differe...The structures and electronic spectra of the derivatives of C60-P-2,4,6-triphenyl borazinc have been studied by using AM 1 method. The calculated results indicate that this kind of compounds has a lower energy difference between HOMO and LUMO. It is found that the electron cloud on unoccupied frontier orbital mainly comes from the contribution of C60, while that on occupied frontier orbital mainly concentrates on the side chain. A long-lived charge-separated state may occur in the objective compounds.展开更多
Structures and stabilities of 22 possible isomers for C78O2 based on C78（C2v） were studied by INDO series of methods. The most stable geometry is that two oxygen atoms are added to 1,2-bond crossed by the shortest z...Structures and stabilities of 22 possible isomers for C78O2 based on C78（C2v） were studied by INDO series of methods. The most stable geometry is that two oxygen atoms are added to 1,2-bond crossed by the shortest z axis and 32,35-bond near the longest x axis in C78（C2v）,in agreement with the experiment of adducts for C78（C2v）. 1,2,32,35-C78O2 is more stable than 1,2,19,22-C78O2 by 0.12 kcal/mol and epoxide structures are formed in each isomer. Electronic spectra for C78O2 were investigated with INDO/CIS method. The reason of the blue-shift for UV absorptions of 1,2,32,35-C78O2 compared with that of C78（C2v） was discussed and electronic transition was theoretically assigned.展开更多
A 1064 nm Nd：YAG laser was used to of the spectral lines measured from the laserablated ablate fly ash samples. The characteristics fly ash plasmas are presented with special attention to atomic and molecular carbon ...A 1064 nm Nd：YAG laser was used to of the spectral lines measured from the laserablated ablate fly ash samples. The characteristics fly ash plasmas are presented with special attention to atomic and molecular carbon emission. It is shown that the intensity of the atomic line C I 192.9 nm is weak and the shot-to-shot intensity is fluctuant. The carbon atomic line C I 247.7 nm is relatively intensive and stable, however it is seriously interfered with by Fe I 247.8 nm. The intensity of the CN molecular line is close to that of C I 247.7 nm and the CN line is stable and less interfered with. The comparison of molecular CN emission under different conditions （air, Ar and N2） shows that the CN lines detected from the plasmas formed in an atmospheric environment are correlated with the reaction of carbon atoms in the plasma with the nitrogen in air, which indicates that the CN line is also important in pulsed laser ablation fly ash plasmas and this information can be incorporated in the detection of unburned carbon content in fly ash. Finally, a calibration curve is established with a correlation coefficient R2 of 0.999, using C I 247.7 nm and the CN molecular line as associated variables. In addition, accuracy is improved to a certain extent.展开更多
The structures and spectra of 20 possible isomers of C78（CH2）3 have been studied by using AMI, INDO/CIS and DFT methods. The results show that the most stable isomer is 1,2,3,4,5,6-C78（CH2）3 （A） with annulene st...The structures and spectra of 20 possible isomers of C78（CH2）3 have been studied by using AMI, INDO/CIS and DFT methods. The results show that the most stable isomer is 1,2,3,4,5,6-C78（CH2）3 （A） with annulene structures, where three -CH2 groups are added to the 6/6 bonds located at the same hexagon passed by the shortest axis of C78 （C2v）. Compared with that of C78 （C2v）, the first absorption in the electronic spectrum of C78（CH2）3 （A） iS blue-shifted because of its wider LUMO-HOMO energy gap. While the IR frequencies of the C-C bonds on the carbon cage are red-shifted owing to the formation of annulene structures and the extension of the conjugated system. The chemical shifts of the carbon atoms in 13C NMR spectra are moved upfield upon the addition.展开更多
The absorption spectra of torus-type C_(120) and its derivatives doped by nitrogen(C_(119)N, C_(118)N_2, C_(115)N_5) have been investigated based on the density functional theory. The longest absorption band of torus-...The absorption spectra of torus-type C_(120) and its derivatives doped by nitrogen(C_(119)N, C_(118)N_2, C_(115)N_5) have been investigated based on the density functional theory. The longest absorption band of torus-type C_(120) can arrive at the near IR fields. For three derivatives doped by nitrogen, doped nitrogen atoms can induce the longer absorption band, and the more numbers of nitrogen atoms are doped in torus-type C_(120), the longer absorption band can be induced.展开更多
The structures and stabilities of all the 21 possible isomers for C77B^- based on C78 （C2v） were studied by the INDO series of methods. The most two stable geometries are C77B^-（10） and C77B^-（7）, where B（10） ...The structures and stabilities of all the 21 possible isomers for C77B^- based on C78 （C2v） were studied by the INDO series of methods. The most two stable geometries are C77B^-（10） and C77B^-（7）, where B（10） and B（7） are located at the apexes among two hexagons and a pentagon near the shortest axis of C78 （C2v）, and the former is more stable than the latter by 0.1902 eV. Based on the optimized geometries, the electronic spectra of the C77B^- isomers were investigated with the INDO/CIS method and the electronic transitions were assigned. The reason for the red-shift of the first absorption peaks for C77B^- compared with that of C78 （C2v） was discussed.展开更多
The fluorescent principle used for measuring alga characteristic parameters and the optimum structure design of the instrument are discussed. The fluorescent spectrum of Chla/c and the time-resolved different spectrum...The fluorescent principle used for measuring alga characteristic parameters and the optimum structure design of the instrument are discussed. The fluorescent spectrum of Chla/c and the time-resolved different spectrum ΔA(λ,t) are given. The research provides an effective method for considering the density and the classification of algae, which will be helpful to monitor sea pollution.展开更多
The sequence structures of emulsion-processed SBR and solution-processed (by lithium catalyst) SBR were investigated by ^(13)C-NMR spectroscopy. Seventeen peaks within unsaturated carbon region were recorded under the...The sequence structures of emulsion-processed SBR and solution-processed (by lithium catalyst) SBR were investigated by ^(13)C-NMR spectroscopy. Seventeen peaks within unsaturated carbon region were recorded under the adopted experimental conditions. Assignments for these peaks were made by empirical-parameter-evaluation method.展开更多
The INDO series of methods were used to optimize the structures of C n 76(-4≤n≤6) without any symmetry constriction. It was indicated that there are 30 kinds of bonds and 19 types of unique carbon atoms, but there a...The INDO series of methods were used to optimize the structures of C n 76(-4≤n≤6) without any symmetry constriction. It was indicated that there are 30 kinds of bonds and 19 types of unique carbon atoms, but there are not Jahn Teller distortion in C n 76, which is different from C n 60 and C n 70. Furthermore, the C n 76 ions are less stable than C 76. Based on the optimized geometries, the electronic spectra were calculated by INDO/SCI method. It was shown that the NIR absorptions for C n 76 singlet will appear beyond \{1 000\} nm. Electronic transition was assigned theoretically and the reason of red shift for absorption peaks of C n 76 compared with those of C 76 was discussed.展开更多
文摘The emission spectra of microwave plasma was in line measured in visible light wave band using a self made optical fiber spectrometer, the change rule of the atomic hydrogen ( H ) and double carbon radical( C 2) was given under different CH 4/H 2 ratios of volume flow. The effect of atomic hydrogen ( H ) on CVD diamond, deposited high quality and transparent diamond film by microwave plasma CVD (MPCVD) was analyzed according to the measured results by scanning electron microscopy(SEM), laser Raman spectrometry(Raman), and Fourier transform infrared spectrometry(FTIR). The results showed that the diamond film consisted of (220) orientation and it was homogeneous, compact, low defective, high quality film, its infrared transmissibility was about 70%, approached theoretical transmissibility of diamond. It was key conditions that a large number of atomic hydrogen ( H γ ) and double carbon radical( C 2) exist in the course of high quality diamond film growth. The research provided a rapid method for technology exploration of microwawe plasma CVD, and a reliable basis for research on growth mechanism of diamond film.
文摘The structures and electronic spectra of the derivatives of C60-P-2,4,6-triphenyl borazinc have been studied by using AM 1 method. The calculated results indicate that this kind of compounds has a lower energy difference between HOMO and LUMO. It is found that the electron cloud on unoccupied frontier orbital mainly comes from the contribution of C60, while that on occupied frontier orbital mainly concentrates on the side chain. A long-lived charge-separated state may occur in the objective compounds.
文摘Structures and stabilities of 22 possible isomers for C78O2 based on C78（C2v） were studied by INDO series of methods. The most stable geometry is that two oxygen atoms are added to 1,2-bond crossed by the shortest z axis and 32,35-bond near the longest x axis in C78（C2v）,in agreement with the experiment of adducts for C78（C2v）. 1,2,32,35-C78O2 is more stable than 1,2,19,22-C78O2 by 0.12 kcal/mol and epoxide structures are formed in each isomer. Electronic spectra for C78O2 were investigated with INDO/CIS method. The reason of the blue-shift for UV absorptions of 1,2,32,35-C78O2 compared with that of C78（C2v） was discussed and electronic transition was theoretically assigned.
基金supported by National Natural Science Foundation of China(Nos.51071069 and 51476061)Guangdong Province Key Laboratory of Efficient and Clean Energy Utilization,China(No.2013A061401005)Key Laboratory of Efficient and Clean Energy Utilization of Guangdong Higher Education Institutes of China(No.KLB10004)
文摘A 1064 nm Nd：YAG laser was used to of the spectral lines measured from the laserablated ablate fly ash samples. The characteristics fly ash plasmas are presented with special attention to atomic and molecular carbon emission. It is shown that the intensity of the atomic line C I 192.9 nm is weak and the shot-to-shot intensity is fluctuant. The carbon atomic line C I 247.7 nm is relatively intensive and stable, however it is seriously interfered with by Fe I 247.8 nm. The intensity of the CN molecular line is close to that of C I 247.7 nm and the CN line is stable and less interfered with. The comparison of molecular CN emission under different conditions （air, Ar and N2） shows that the CN lines detected from the plasmas formed in an atmospheric environment are correlated with the reaction of carbon atoms in the plasma with the nitrogen in air, which indicates that the CN line is also important in pulsed laser ablation fly ash plasmas and this information can be incorporated in the detection of unburned carbon content in fly ash. Finally, a calibration curve is established with a correlation coefficient R2 of 0.999, using C I 247.7 nm and the CN molecular line as associated variables. In addition, accuracy is improved to a certain extent.
文摘The structures and spectra of 20 possible isomers of C78（CH2）3 have been studied by using AMI, INDO/CIS and DFT methods. The results show that the most stable isomer is 1,2,3,4,5,6-C78（CH2）3 （A） with annulene structures, where three -CH2 groups are added to the 6/6 bonds located at the same hexagon passed by the shortest axis of C78 （C2v）. Compared with that of C78 （C2v）, the first absorption in the electronic spectrum of C78（CH2）3 （A） iS blue-shifted because of its wider LUMO-HOMO energy gap. While the IR frequencies of the C-C bonds on the carbon cage are red-shifted owing to the formation of annulene structures and the extension of the conjugated system. The chemical shifts of the carbon atoms in 13C NMR spectra are moved upfield upon the addition.
基金supported by the Science Foundation of Shaan’xi Province(No.2018JM2033)Shaan’xi Provincial Education Department Project(No.18JK0836)+1 种基金Undergraduate Training Programs for Innovation(No.201828004)the Teaching Reform Project(No.2017Y007)
文摘The absorption spectra of torus-type C_(120) and its derivatives doped by nitrogen(C_(119)N, C_(118)N_2, C_(115)N_5) have been investigated based on the density functional theory. The longest absorption band of torus-type C_(120) can arrive at the near IR fields. For three derivatives doped by nitrogen, doped nitrogen atoms can induce the longer absorption band, and the more numbers of nitrogen atoms are doped in torus-type C_(120), the longer absorption band can be induced.
文摘The structures and stabilities of all the 21 possible isomers for C77B^- based on C78 （C2v） were studied by the INDO series of methods. The most two stable geometries are C77B^-（10） and C77B^-（7）, where B（10） and B（7） are located at the apexes among two hexagons and a pentagon near the shortest axis of C78 （C2v）, and the former is more stable than the latter by 0.1902 eV. Based on the optimized geometries, the electronic spectra of the C77B^- isomers were investigated with the INDO/CIS method and the electronic transitions were assigned. The reason for the red-shift of the first absorption peaks for C77B^- compared with that of C78 （C2v） was discussed.
文摘The fluorescent principle used for measuring alga characteristic parameters and the optimum structure design of the instrument are discussed. The fluorescent spectrum of Chla/c and the time-resolved different spectrum ΔA(λ,t) are given. The research provides an effective method for considering the density and the classification of algae, which will be helpful to monitor sea pollution.
文摘The sequence structures of emulsion-processed SBR and solution-processed (by lithium catalyst) SBR were investigated by ^(13)C-NMR spectroscopy. Seventeen peaks within unsaturated carbon region were recorded under the adopted experimental conditions. Assignments for these peaks were made by empirical-parameter-evaluation method.
文摘The INDO series of methods were used to optimize the structures of C n 76(-4≤n≤6) without any symmetry constriction. It was indicated that there are 30 kinds of bonds and 19 types of unique carbon atoms, but there are not Jahn Teller distortion in C n 76, which is different from C n 60 and C n 70. Furthermore, the C n 76 ions are less stable than C 76. Based on the optimized geometries, the electronic spectra were calculated by INDO/SCI method. It was shown that the NIR absorptions for C n 76 singlet will appear beyond \{1 000\} nm. Electronic transition was assigned theoretically and the reason of red shift for absorption peaks of C n 76 compared with those of C 76 was discussed.
