In this paper, a two-dimensional nanometer scale tip-plate discharge model has been employed to study nanoscale electrical discharge in atmospheric conditions. The field strength dis- tributions in a nanometer scale t...In this paper, a two-dimensional nanometer scale tip-plate discharge model has been employed to study nanoscale electrical discharge in atmospheric conditions. The field strength dis- tributions in a nanometer scale tip-to-plate electrode arrangement were calculated using the finite element analysis （FEA） method, and the influences of applied voltage amplitude and frequency as well as gas gap distance on the variation of effective discharge range （EDR） on the plate were also investigated and discussed. The simulation results show that the probe with a wide tip will cause a larger effective discharge range on the plate; the field strength in the gap is notably higher than that induced by the sharp tip probe; the effective discharge range will increase linearly with the rise of excitation voltage, and decrease nonlinearly with the rise of gap length. In addition, probe dimension, especially the width/height ratio, affects the effective discharge range in different manners. With the width/height ratio rising from 1 ： 1 to 1 ： 10, the effective discharge range will maintain stable when the excitation voltage is around 50 V. This will increase when the excitation voltage gets higher and decrease as the excitation voltage gets lower. Fhrthermore, when the gap length is 5 nm and the excitation voltage is below 20 V, the diameter of EDR in our simulation is about 150 nm, which is consistent with the experiment results reported by other research groups. Our work provides a preliminary understanding of nanometer scale discharges and establishes a predictive structure-behavior relationship.展开更多
We modified Mulikens overlap population n(A, B)=2∑Bλ∑Aμ∑in_ic~*_A,μic_B,λis_Aμ,Bλ and obtained an experiential formula N(A,B)=N_A(A,B)+N_B(A,B) of judging bond strength, where N_A(A, B)=\{Z_AN^2_A(2∑Bλ∑...We modified Mulikens overlap population n(A, B)=2∑Bλ∑Aμ∑in_ic~*_A,μic_B,λis_Aμ,Bλ and obtained an experiential formula N(A,B)=N_A(A,B)+N_B(A,B) of judging bond strength, where N_A(A, B)=\{Z_AN^2_A(2∑Bλ∑Aμ∑i\}n_ic~*_A,μic_B,λis_Aμ,Bλ), N_B(A, B)=Z_BN^2_B(2∑Bλ∑Aμ∑in_ic~*_A,μic_B,λis_Aμ,Bλ). Twenty-eight bonds calculated by IEHM method and 11 monohydrides calculated by using 6-31G~** basis sets at Hartree-Fock level, electronic correlation effects are also considered through MP2/6-31G~**, were used to verify our experiential formula. Compared with the judgment of chemical bond strength by means of Mulikens overlap population, our experiential formula has a more obvious improvement as a judgment of bond strength than Mulikens overlap population. As a judgment of chemical bond strength between atoms in molecules, the experiential formula has conquered some limitations of Mulikens overlap population, and accorded with the experimental results.展开更多
基金supported in part by External Cooperation Program of Chinese Academy of Sciences(No.GJHZ1218)National Natural Science Foundation of China(No.61004133)SSSTC JRP awards 2011(IZLCZ2 138953)
文摘In this paper, a two-dimensional nanometer scale tip-plate discharge model has been employed to study nanoscale electrical discharge in atmospheric conditions. The field strength dis- tributions in a nanometer scale tip-to-plate electrode arrangement were calculated using the finite element analysis （FEA） method, and the influences of applied voltage amplitude and frequency as well as gas gap distance on the variation of effective discharge range （EDR） on the plate were also investigated and discussed. The simulation results show that the probe with a wide tip will cause a larger effective discharge range on the plate; the field strength in the gap is notably higher than that induced by the sharp tip probe; the effective discharge range will increase linearly with the rise of excitation voltage, and decrease nonlinearly with the rise of gap length. In addition, probe dimension, especially the width/height ratio, affects the effective discharge range in different manners. With the width/height ratio rising from 1 ： 1 to 1 ： 10, the effective discharge range will maintain stable when the excitation voltage is around 50 V. This will increase when the excitation voltage gets higher and decrease as the excitation voltage gets lower. Fhrthermore, when the gap length is 5 nm and the excitation voltage is below 20 V, the diameter of EDR in our simulation is about 150 nm, which is consistent with the experiment results reported by other research groups. Our work provides a preliminary understanding of nanometer scale discharges and establishes a predictive structure-behavior relationship.
文摘We modified Mulikens overlap population n(A, B)=2∑Bλ∑Aμ∑in_ic~*_A,μic_B,λis_Aμ,Bλ and obtained an experiential formula N(A,B)=N_A(A,B)+N_B(A,B) of judging bond strength, where N_A(A, B)=\{Z_AN^2_A(2∑Bλ∑Aμ∑i\}n_ic~*_A,μic_B,λis_Aμ,Bλ), N_B(A, B)=Z_BN^2_B(2∑Bλ∑Aμ∑in_ic~*_A,μic_B,λis_Aμ,Bλ). Twenty-eight bonds calculated by IEHM method and 11 monohydrides calculated by using 6-31G~** basis sets at Hartree-Fock level, electronic correlation effects are also considered through MP2/6-31G~**, were used to verify our experiential formula. Compared with the judgment of chemical bond strength by means of Mulikens overlap population, our experiential formula has a more obvious improvement as a judgment of bond strength than Mulikens overlap population. As a judgment of chemical bond strength between atoms in molecules, the experiential formula has conquered some limitations of Mulikens overlap population, and accorded with the experimental results.
