生物大分子除脂肪外都是聚合物,它们和晶体类似,具有周期性结构。由于直接计算生物大分子,目前还受计算机容量限制,因而我们采用含 H 杂质的 Li 链模型进行模拟计算。在计算中用到 Hartree-Fock-Roothaan 方程,mulliken 集居数和基函数...生物大分子除脂肪外都是聚合物,它们和晶体类似,具有周期性结构。由于直接计算生物大分子,目前还受计算机容量限制,因而我们采用含 H 杂质的 Li 链模型进行模拟计算。在计算中用到 Hartree-Fock-Roothaan 方程,mulliken 集居数和基函数系。从计算结果看出蛋白质的半导性可能与杂质能级有关。展开更多
La-doped Li2Mo0.9La0.2O4 was synthesized as an active anode material via the sol-gel process. The structural and morphological characteristics of the target product and the precursor were analyzed by XRD, SEM, and TG-...La-doped Li2Mo0.9La0.2O4 was synthesized as an active anode material via the sol-gel process. The structural and morphological characteristics of the target product and the precursor were analyzed by XRD, SEM, and TG-DTA. Crystal started to format at 300℃ and the optimum crystal structure was obtained at 700℃. By detecting battery performance, the charged and discharged platform was over 3.6 V; the anode exhibited a discharge capacity decay of 2% from its initial capacity (165 mA·h/g) after 20 cycles. Therefore, it was a perfect anode material.展开更多
The conductivity of non-crystalline fast ionic conductor for B_2O_3-Li_2O-LiCl-Al_2O_3 system is studiedin this paper. The glass structure of this system is discussed by means of infrared spectrum and X-ray fluorescen...The conductivity of non-crystalline fast ionic conductor for B_2O_3-Li_2O-LiCl-Al_2O_3 system is studiedin this paper. The glass structure of this system is discussed by means of infrared spectrum and X-ray fluorescence analysis, and the effects of LiCl and A1_2O_3 on the conductivity of Li^+ in the system are studied as well. Adding Li_2O to the system gives rise to transfer from [BO_3] triangular units to [BO_4] tetrahedral. When Li_2O content exceeds 30mol%, the main group of the glass is the diborate group with more [BO_4] tetrahedra. The adding of LiCl has no obvious influence on the glass structure, and LiCl is under a state dissociated by network, but with the increase of LiCl, the increase of conductivity is obvious. By adding A1_2O_3, the glass can be formed when the room-temperature is cooling down,the conductivity decreases while the conductive activatory energy increases for the glass. The experiment shows that conductivity in the room-temperature is σ= 6.2×10^(-6)Ω^(-1)cm^(-1), when at 300℃, the σ=6.8×10^(-3)Ω^(-1)cm^(-1). The conductive activatory energy computed is 0.6~1.0eV.展开更多
文摘生物大分子除脂肪外都是聚合物,它们和晶体类似,具有周期性结构。由于直接计算生物大分子,目前还受计算机容量限制,因而我们采用含 H 杂质的 Li 链模型进行模拟计算。在计算中用到 Hartree-Fock-Roothaan 方程,mulliken 集居数和基函数系。从计算结果看出蛋白质的半导性可能与杂质能级有关。
文摘La-doped Li2Mo0.9La0.2O4 was synthesized as an active anode material via the sol-gel process. The structural and morphological characteristics of the target product and the precursor were analyzed by XRD, SEM, and TG-DTA. Crystal started to format at 300℃ and the optimum crystal structure was obtained at 700℃. By detecting battery performance, the charged and discharged platform was over 3.6 V; the anode exhibited a discharge capacity decay of 2% from its initial capacity (165 mA·h/g) after 20 cycles. Therefore, it was a perfect anode material.
文摘The conductivity of non-crystalline fast ionic conductor for B_2O_3-Li_2O-LiCl-Al_2O_3 system is studiedin this paper. The glass structure of this system is discussed by means of infrared spectrum and X-ray fluorescence analysis, and the effects of LiCl and A1_2O_3 on the conductivity of Li^+ in the system are studied as well. Adding Li_2O to the system gives rise to transfer from [BO_3] triangular units to [BO_4] tetrahedral. When Li_2O content exceeds 30mol%, the main group of the glass is the diborate group with more [BO_4] tetrahedra. The adding of LiCl has no obvious influence on the glass structure, and LiCl is under a state dissociated by network, but with the increase of LiCl, the increase of conductivity is obvious. By adding A1_2O_3, the glass can be formed when the room-temperature is cooling down,the conductivity decreases while the conductive activatory energy increases for the glass. The experiment shows that conductivity in the room-temperature is σ= 6.2×10^(-6)Ω^(-1)cm^(-1), when at 300℃, the σ=6.8×10^(-3)Ω^(-1)cm^(-1). The conductive activatory energy computed is 0.6~1.0eV.