WnNim(n+m=8)团簇结构与电子性质的理论研究

采用密度泛函理论(DFT)中的B3LYP方法,在Lanl2dz基组水平上对W_nNi_m(n+m=8)团簇的各种可能构型进行了几何参数全优化,得到了它们的基态构型;并对基态构型的平均结合能、Wiberg键级(WBI)、磁学性质、NBO进行了分析,结果表明:团簇随着W原子数的增多,稳定性增强,n≥5时,结构中都含有纯钨团簇的结构基元;W-W键级高于W-Ni键和Ni-Ni键;W₅Ni₃,W₆Ni₂团簇发生了"磁矩猝灭"的现象;在W,Ni原子内部,轨道电荷发生了转移,产生了"轨道杂化"现象,W,Ni原子之间也发生了电荷转移形成了较强的化学键. 关键词： nNi_m(n+m=8)团簇')" href="#">W_nNi_m(n+m=8)团簇 几何结构 电子性质 密度泛函理论     

TiO2分子在GaN(0001)表面吸附的理论研究

采用基于密度泛函理论的平面波超软赝势法,计算了TiO₂分子在GaN(0001)表面的吸附成键过程、吸附能量和吸附位置. 计算结果表明不同初始位置的TiO₂分子吸附后,Ti在fcc或hcp位置,两个O原子分别与表面两个Ga原子成键,Ga-O化学键表现出共价键特征,化学结合能达到7.932-7.943eV,O-O连线与GaN[1120]方向平行,与实验观测(100)[001] TiO₂//(0001)[1120]GaN一致. 通过动力学过程计算分析,TiO₂分子吸附过程经历了物理吸附、化学吸附与稳定态形成的过程,稳定吸附结构和优化结果一致. 关键词： GaN(0001)表面 2分子')" href="#">TiO₂分子 密度泛函理论 吸附     

Optical parametric chirped pulse amplification based on photonic crystal fibre

A compact two-stage optical parametric chirped pulse amplifier based on photonic crystal fibre is demonstrated.A 1064-nm soliton pulse is obtained in a home-made photonic crystal fibre (PCF) with femtosecond pulse pumping and then amplified to 2 mJ in an Nd:YAG regenerative amplifier.After the amplified pulses pass through the LBO crystal,the 532-nm double-frequency light with an energy of 0.8 mJ and a duration of over 100 ps at 10-Hz repetition rate is generated as a pump source in the following two-stage optical parametric amplification (OPA).The 850-nm chirped signal light gain from the stretcher is 1.5×10 4 in the first-stage OPA while it is 120 in the second-stage OPA.The total signal gain of optical parametric chirped pulse amplification (OPCPA) can reach 1.8×10 6.     

高功率光纤激光器二级抽运技术的理论分析

从理论上分析了高功率光纤激光器直接抽运和二级抽运的斜率效率和热管理问题. 计算结果表明:波长为975 nm的激光直接抽运产生波长为1070 nm的激光时,理论斜率效率为80%,但当抽运光功率为10 kW时,在强制水冷条件下纤芯极值温度也难以降到150 ℃以下;在二级抽运技术中,波长为1018 nm的激光抽运产生波长为1070 nm的激光时,若采用传统的包层抽运技术,其斜率效率不足20%,如果抽运功率填充因子由0.0025提高到0.1,则理论上斜率效率可由18.5%提高到80.9%,从而总斜率效率由15.5 关键词： 二级抽运 功率填充因子 斜率效率 热管理     

有限尺寸方靶等离子体离子注入动力学的三维粒子模拟研究

采用三维粒子模拟模型研究了有限尺寸方靶等离子体浸没离子注入过程中的鞘层动力学行为,得到了鞘层尺寸和方靶表面的注入剂量、注入能量以及注入角度等信息,并与二维无限长方靶注入结果进行了对比.模拟结果表明,与无限长方靶不同,有限尺寸方靶周围鞘层很快扩展为球形,但鞘层厚度明显减小.在模拟的50ω^-1_pi时间尺度内靶表面注入剂量很不均匀,中心区域注入剂量最小,四个边角附近位置注入剂量最大.这种剂量不均匀性是由于鞘层扩展为球形,使得鞘层内离子被聚焦并注入到边角附 关键词： 等离子体浸没离子注入 数值模拟 三维粒子模拟 有限尺寸方靶     

长距离和多模接入网络中低密度奇偶校验-正交频分复用的性能研究

研究了低密度奇偶校验编码与正交频分复用相结合的编码调制技术,从理论上分析了光纤链路中色散和频率选择性衰落的影响,并通过数值模拟仿真,比较了不同编码码率的编码调制信号在长距离单模光纤传输和多模光纤接入网络中的传榆性能.仿真结果表明,采用码率为0.75的长码型非规则的低密度奇偶校验编码与正交频分复用相结合的编码调制技术更适...     

异氰酸分子NH(a1Δ)+CO(X1Σ+)通道在193nm的离子成像光解动力学研究

The photodissociation dynamics of isocyanic acid (HNCO) has been studied by the timesliced velocity map ion imaging technique at 193 nm. The NH(a¹Δ) products were measured via (2+1) resonance enhanced multiphoton ionization. Images have been accumulated for the NH(a¹Δ) rotational states in the ground and vibrational excited state (v=0 and 1). The center-of-mass translational energy distribution derived from the NH(a¹Δ) images implies that the CO vibrational distributions are inverted for most of the measured ¹NH(v|j) internal states. The anisotropic product angular distribution observed indicates a rapid dissociation process for the N-C bond cleavage. A bimodal rotational state distribution of CO(v) has been observed, this result implies that isocyanic acid dissociates in the S₁ state in two different pathways.     

Nondestructive interface construction for CdS-buffered ZnO nanorod/Cu<Subscript>2</Subscript>O composite structure solar cells

In this work, ZnO nanorod/Cu₂O composite nanostructure solar cells were prepared using hydrothermal growth and electrodeposition. The CdS layer was added between ZnO and Cu₂O to suppress carrier reverse recombination. Nondestructive interface deposition methods were employed to prepare CdS and Cu₂O functional layers. The CdS layers were unconventionally deposited in non-alkaline solution, which can inhibit etching on the ZnO surface, and Cu₂O layers were electrodeposited in ZnO-buffered alkaline solution which can also inhibit etching on the ZnO surface. Finally, the performance of solar cells was improved by adding a highly resistive CdS intermediate layer between ZnO and Cu₂O layers. This work demonstrated the nondestructive interface approach of chemical solution deposition of functional layers on ZnO and possibilities for further improvements to the performance of Cu₂O-based nanostructure solar cells with the addition of an intermediated layer.     

利用相位啁啾单色中红外激光场产生高次谐波

本文通过求解薛定谔方程,理论探索了高次谐波及孤立阿秒脉冲在相位调制的单色中红外激光场中的产生.研究结果表明,通过加入含时相位啁啾小量,能够有效的提高高次谐波的产生效率,获得超宽平台谐波谱及超短孤立阿秒脉冲.特别是在相位为0.3π的基础上,同时加入啁啾小量βt,在β=0.3时,可得到带宽为822 e V的超连续高次谐波平台.最后通过叠加第二平台高次谐波,可得到带宽仅为2.7 as的孤立阿秒脉冲.且脉冲强度比没有加入啁啾小量的情况下显著增强.     

A theoretical investigation about sensing mechanism of fluoride anion for (E)‐2‐(2‐(dimethylamino)ethyl)‐6‐(4‐hydroxystyryl)‐1H‐benzo[de]‐isoquinoline‐1,3 (2H)‐dione

In the present work, we theoretical study the sensing mechanism of a new fluoride chemosensor (E)‐2‐(2‐(dimethylamino)ethyl)‐6‐(4‐hydroxystyryl)‐1H‐benzo[de]‐isoquinoline‐1,3(2H)‐dione (the abbreviation is NIM ). Based on density functional theory and time‐dependent density functional theory methods, the fluoride anion response mechanism has been confirmed via constructing potential energy curve. The exothermal deprotonation process along with the intermolecular hydrogen bond O–H···F reveals the uniqueness of detecting F^?. After capturing hydrogen proton forming NIM‐A anion configuration, a new absorption peak around 655 nm appears in dimethyl sulfoxide solvent. In addition, the emission of NIM can be quenched when adding F^? has been also confirmed. Due to the twisted intramolecular charge transfer character NIM‐A‐S ₁ form, we further verify the experimental phenomenon. The theoretical electronic spectra (vertical excitation energies and fluorescence peak) reproduced previous experimental results (ACS Appl. Mater. Interfaces 2014, 6, 7996), which not only reveals the rationality of our theoretical level used in this work but also confirms the correctness of geometrical attribution. In view of the excitation process, the strong intramolecular charge transfer process of S₀ → S₁ transition explain the redshift of absorption peak for NIM with the addition of fluoride anion. This work presents a straightforward sensing mechanism (deprotonation process) of fluoride anion for the novel NIM chemosensor.