金属四重键化合物M2X4（PMe3）4（M=Cr，Mo，W;X=F，CI，Br，I）结构和电子光谱的密度泛函理论研究

采用密度泛函理论方法，在TZ2P-STO基组水平下，对金属四重键化合物M2Cl4（PMe3）4（M=Cr，Mo，W）和Mo2X4（PMe3）4（X=F，Cl，Br，I）的几何结构进行优化，分析了电子结构，并运用TDDFT方法对其低占据激发态进行了计算．考虑相对论效应的ZORA方法能够较好地重现M2X4（PMe3）4的几何结构．M2X4（PMe3）4的电子结构分析表明其d电子的组态为σ^2π^4δ^2，前线轨道能级顺序为πlig〈πd／σd〈δd〈δd^＊．金属原子和卤素配体的改变虽然使轨道能量发生变化，但没有影响轨道的排布顺序．TDDFT方法对M2Xa（PMe3）4δd→δd^＊和π→δd^＊跃迁能量的计算较为准确，对πlig→δd^＊（LMCT）跃迁能量的计算误差较大．金属原子、卤素配体以及相对论效应对激发能的影响可以根据分子轨道能级的变化给予解释．     

Geometries,vibrational frequencies,and electron affinities of X2Cl (X=C,Si,Ge) clusters

Ab initio quantum chemical calculations have been performed on X₂Cl^? and X₂Cl (X = C, Si, Ge) clusters. The geometrical structures, vibrational frequencies, electronic properties and dissociation energies are investigated at the Hartree–Fock (HF), Møller–Plesset second‐ and fourth‐order (MP2, MP4), CCSD(T) level with the 6‐311+G(d) basis set. The X₂Cl (X = C, Si, Ge) and X₂Cl^? (X = Si, Ge) take a bent shape obtained at the ground state, while C₂Cl^? has a linear structure. The impact on internal electron transfer between the X₂Cl and the corresponding anional clusters is studied. The three different types of electron affinities (EAs) at the CCSD(T) are reported. The most reliable adiabatic electronic affinities, obtained at the CCSD(T)/cc‐pvqz level of theory, are predicted to be 3.30, 2.62, and 1.98 eV for C₂Cl, Si₂Cl, and Ge₂Cl, respectively. The calculated EAs of C₂Cl and Ge₂Cl are in good agreement with theoretical results reported. The correlation effects and basis sets effects on the geometrical structures and dissociation energies are discussed. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007     

线型碳链LiC_(2n)Li的结构和电子光谱的密度泛函理论研究

应用密度泛函理论,在B3LYP/6 31G(d)水平上优化得到了线型簇合物LiC2nLi(n=1 ~10,D∞h)的基态平衡几何构型,并计算了它们的谐振动频率.利用含时密度泛函理论,计算了簇合物LiC2nLi的X1∑ +g→11∑ +u跃迁的垂直激发能,以及相应的振子强度.基于计算结果,建立了跃迁能和体系大小n的解析关系式. 同时也计算了体系的第一绝热电离能,讨论了体系的电离能与体系大小n的关系.     

Self-consistent relativistic effective core potentials for transition metal atoms: Cu,Ag, and Au

A development of the RECP method for the case of transition and rare earth elements is suggested. New terms with projectors on the occupation numbers ofd andf outermost shells respectively (which can be determined in SCF iterations) are added to the standard RECP operator and the corresponding self-consistent RECP terms are generated for atoms Cu, Ag and Au. Significant improvement is achieved in reproduction of atomic excitation energies as compared with the conventional shape-consistent RECP calculation.     

以能力达成为导向的模电课程改革

“模拟电子技术基础”是高校工科电类专业的重要核心课程,理论与实践并重是这门课的特点之一。针对传统教学中重理论轻实践、考核方式单一等问题,以培养符合新工科发展需要的综合素质人才为目标,提出了以能力达成为导向的具有闭环反馈机制的课程建设方案,重构了课程知识体系,探索了面向工程实践的教学方法,建立了面向学习过程的综合评价体系。将课程思政融入课堂和实践教学,厚植空天报国情怀,形成了具有高阶性、创新性以及挑战度的以能力达成为导向的课程教学体系。     

“通信与电子信息科技英语”混合教学设计

基于“通信与电子信息科技英语”课程教学,提出了适用于该课程的线上线下混合教学设计。首先分析了课程的特点和存在的问题,并以混合式课程教学目标为基础,提出了混合教学设计的内容,包括：线上和线下教学内容分配、混合教学资源建设、混合教学活动设计以及课程考核设计。     

“电工电子技术”课程思政案例库的建设与实践

课程思政案例库立足于电工电子技术课程,在制订课程目标的基础上深度挖掘其所蕴含的思政元素,从爱国情怀、科学精神、职业素养、法制意识、团队意识5个思政维度构建课程思政案例库。利用智慧平台,采用线上线下相结合的模式,在课堂内外开展混合式教学,将思政育人与知识传授、能力培养有机融合,真正实现专业教育与思政教育同向同行,同时也为其他专业课程的课程思政教学提供借鉴。     

面向创新能力培养的数电混合教学实践

随着FPGA技术的飞速发展,传统的“数字电子技术”教学如何在基础理论和实践能力培养之间找到新的平衡点成为课程教学的关键。结合“数字电子技术”课程特点,通过在教学设计中精心组织教学内容、设计配套演示教具、增强实验教学针对性、课后作业量少次多突出过程评价以及四位一体系统推进,有效提高了教学效果。     

Local Electronic Structure Modulation Enables Fast-Charging Capability for Li-Rich Mn-Based Oxides Cathodes With Reversible Anionic Redox Activity

Anionic and cationic redox chemistries boost ultrahigh specific capacities of Li-rich Mn-based oxides cathodes (LRMO). However, irreversible oxygen evolution and sluggish kinetics result in continuous capacity decay and poor rate performance, restricting the commercial fast-charging cathodes application for lithium ion batteries. Herein, the local electronic structure of LRMO is appropriately modulated to alleviate oxygen release, enhance anionic redox reversibility, and facilitate Li⁺ diffusion via facile surface defect engineering. Concretely, oxygen vacancies integrated on the surface of LRMO reduce the density of states of O 2p band and trigger much delocalized electrons to distribute around the transition metal, resulting in less oxygen release, enhancing reversible anionic redox and the MnO₆ octahedral distortion. Besides, partially reduced Mn and lattice vacancies synchronously stimulate the electrochemical activity and boost the electronic conductivity, Li⁺ diffusion rate, and fast charge transfer. Therefore, the modified LRMO exhibits enhanced cyclic stability and fast-charging capability: a high discharging capacity of 212.6 mAh·g⁻¹ with 86.98% capacity retention after 100 cycles at 1 C is obtained and to charge to its 80%, SOC is shortened to 9.4 min at 5 C charging rate. This work will draw attention to boosting the fast-charging capability of LRMO via the local electronic structure modulation.     

新工科理念下思政元素与电子实践教学的融合探索

为了落实建设新工科和大思政教育模式的育人理念,结合专业发展,本文以工程训练中的电子创新实践课程为例,研究思政元素如何融入实践教学的各个环节,具体探讨在设定教学目标、教学内容、优化教学方法、教学考核设置及课后总结交流等环节中,将思政元素与专业课程相互贯通融合的教学设计理念与方法。