采用色散校正密度泛函理论的RI-B2PLYP-D3和PW6B95-D3方法得到了1,1-二氨基-2,2-二硝基乙烯(FOX-7)的四种气相团簇,以此模拟FOX-7分子在晶体结构中的存在状态。绘制了团簇形成过程中各分子相邻处的电子密度差图,从电子密度变化的角度解...采用色散校正密度泛函理论的RI-B2PLYP-D3和PW6B95-D3方法得到了1,1-二氨基-2,2-二硝基乙烯(FOX-7)的四种气相团簇,以此模拟FOX-7分子在晶体结构中的存在状态。绘制了团簇形成过程中各分子相邻处的电子密度差图,从电子密度变化的角度解释了分子间相互作用的形成及来源,研究了凝聚相FOX-7分子间相互作用对FOX-7裂解机理的影响。结果表明,FOX-7团簇中分子间相互作用源于电子偏移形成的部分分子间共享电子,分子间相互作用形成的同时也使部分分子内的化学键被弱化,致使FOX-7的裂解通道发生改变。采用PW6B95-D3理论时,分子间相互作用使各团簇中FOX-7的C—NO_2键裂解活化能比单分子状态时普遍降低。不同团簇中分子间相互作用力角度不同,硝基异构反应的过程有所变化,与单分子FOX-7相比,团簇Ⅱ硝基异构通道的活化能下降了210.9 k J·mol^(-1),而团簇Ⅳ硝基异构通道的活化能升高了39.4 k J·mol^(-1)。展开更多
It is a well known fact that ionospheric delay error is a predominant factor which influences the positioning accuarcy of GNSS.Although the main part of the first-order ionospheric delay error can be removed by the fr...It is a well known fact that ionospheric delay error is a predominant factor which influences the positioning accuarcy of GNSS.Although the main part of the first-order ionospheric delay error can be removed by the frequency-dependent behaviors of the ionosphere,the second-order ionospheric delay error must be eliminated to achieve millimetre-scale positioning accuracy.Due to COSMIC occultation providing electron density profiles on the global scale,the paper presents the first-order and the second-order ionospheric delay error analysis on the global scale using the inversion of electron density profiles from COSMIC occultation data during 2009–2011.Firstly,because of the special geographical location of three ISR(incoherent scatter radar),the first-order and the second-order ionospheric delay errors are calculated and discussed;the paper also shows and analyzes the diurnal,seasonal,semi-annual variation of ionospheric delay error with respect to signal direction.Results show that for the L1 signal path,the first-order ionospheric delay error is the largest near the equator,which is circa 7 m;the maximum second-order ionospheric delay error are circa 0.6 cm,0.8 cm and 0.6 cm respectively for L1 signals coming from the zenith,the north and the south at 10 degree elevation angles.The second-order ionospheric delay error on the L1 signal path from zenith are the symmetry between 15°and 15°with respect to magnetic equator,and are nearly zero at the magnetic equator.For the first time,the second-order ionospheric delay error on the global scale is presented,so this research will greatly contribute to analysing the higher-order ionospheric delay error characteristics on the global scale.展开更多
A quantum-spin-Hall （QSH） state was achieved experimentally, albeit at a low critical temperature because of the narrow band gap of the bulk material. Two- dimensional topological insulators are critically important...A quantum-spin-Hall （QSH） state was achieved experimentally, albeit at a low critical temperature because of the narrow band gap of the bulk material. Two- dimensional topological insulators are critically important for realizing novel topological applications. Using density functional theory （DFT）, we demonstrated that hydrogenated GaBi bilayers （HGaBi） form a stable topological insulator with a large nontrivial band gap of 0.320 eV, based on the state-of-the-art hybrid functional method, which is implementable for achieving QSH states at room temperature. The nontrivial topological property of the HGaBi lattice can also be confirmed from the appearance of gapless edge states in the nanoribbon structure. Our results provide a versatile platform for hosting nontrivial topological states usable for important nanoelectronic device applications.展开更多
文摘采用色散校正密度泛函理论的RI-B2PLYP-D3和PW6B95-D3方法得到了1,1-二氨基-2,2-二硝基乙烯(FOX-7)的四种气相团簇,以此模拟FOX-7分子在晶体结构中的存在状态。绘制了团簇形成过程中各分子相邻处的电子密度差图,从电子密度变化的角度解释了分子间相互作用的形成及来源,研究了凝聚相FOX-7分子间相互作用对FOX-7裂解机理的影响。结果表明,FOX-7团簇中分子间相互作用源于电子偏移形成的部分分子间共享电子,分子间相互作用形成的同时也使部分分子内的化学键被弱化,致使FOX-7的裂解通道发生改变。采用PW6B95-D3理论时,分子间相互作用使各团簇中FOX-7的C—NO_2键裂解活化能比单分子状态时普遍降低。不同团簇中分子间相互作用力角度不同,硝基异构反应的过程有所变化,与单分子FOX-7相比,团簇Ⅱ硝基异构通道的活化能下降了210.9 k J·mol^(-1),而团簇Ⅳ硝基异构通道的活化能升高了39.4 k J·mol^(-1)。
基金supported by the National Natural Science Foundation of China(Grant Nos.41174023,41374014 and 41304030)the National High Technology Research and Development Program of China(Grant No.2013AA122501)the Data analysis center(Grant No.GFZX0301040308-06)
文摘It is a well known fact that ionospheric delay error is a predominant factor which influences the positioning accuarcy of GNSS.Although the main part of the first-order ionospheric delay error can be removed by the frequency-dependent behaviors of the ionosphere,the second-order ionospheric delay error must be eliminated to achieve millimetre-scale positioning accuracy.Due to COSMIC occultation providing electron density profiles on the global scale,the paper presents the first-order and the second-order ionospheric delay error analysis on the global scale using the inversion of electron density profiles from COSMIC occultation data during 2009–2011.Firstly,because of the special geographical location of three ISR(incoherent scatter radar),the first-order and the second-order ionospheric delay errors are calculated and discussed;the paper also shows and analyzes the diurnal,seasonal,semi-annual variation of ionospheric delay error with respect to signal direction.Results show that for the L1 signal path,the first-order ionospheric delay error is the largest near the equator,which is circa 7 m;the maximum second-order ionospheric delay error are circa 0.6 cm,0.8 cm and 0.6 cm respectively for L1 signals coming from the zenith,the north and the south at 10 degree elevation angles.The second-order ionospheric delay error on the L1 signal path from zenith are the symmetry between 15°and 15°with respect to magnetic equator,and are nearly zero at the magnetic equator.For the first time,the second-order ionospheric delay error on the global scale is presented,so this research will greatly contribute to analysing the higher-order ionospheric delay error characteristics on the global scale.
文摘A quantum-spin-Hall （QSH） state was achieved experimentally, albeit at a low critical temperature because of the narrow band gap of the bulk material. Two- dimensional topological insulators are critically important for realizing novel topological applications. Using density functional theory （DFT）, we demonstrated that hydrogenated GaBi bilayers （HGaBi） form a stable topological insulator with a large nontrivial band gap of 0.320 eV, based on the state-of-the-art hybrid functional method, which is implementable for achieving QSH states at room temperature. The nontrivial topological property of the HGaBi lattice can also be confirmed from the appearance of gapless edge states in the nanoribbon structure. Our results provide a versatile platform for hosting nontrivial topological states usable for important nanoelectronic device applications.
