Chemical Physics最新文献_第4页

Adsorption of ɳ2 (O, C)-tilted formaldehyde geometry on transition metal substituted p(2 × 1) SnO2 (1 1 0) surface: A first-principles analysis 过渡金属取代的 p(2 × 1) SnO2 (1 1 0) 表面对ɳ2 (O, C) -倾斜甲醛几何形状的吸附：第一原理分析

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-11-09 DOI: 10.1016/j.chemphys.2024.112511

Shaheen Gulshanah, Ayon Bhattacharjee

Density Functional Theory was used to study the adsorption mechanisms of bidentate η²(O, C)-tilted formaldehyde on SnO₂ (1 1 0) surfaces modeled with a p(2 × 1) periodicity and substituted with transition metals (Au, Cu, Ni, Pd). Formation energies identified suitable substitution sites between Sn_5c and Sn_6c for each of the selected dopant atoms. Except for Pd, the other dopants were found to be more stably substituted at the five-fold coordinated Sn site. Adsorption energy analysis showed that Ni and Pd substitutions enhanced adsorption compared to the pristine SnO₂ (1 1 0) surface by 0.038 eV and 0.077 eV, respectively. Pd substitution in the first two surface layers had the highest negative adsorption energy, showcasing a maximum increment by 0.101 eV, but its co-substitution with Ni did not yield improved adsorption. Bader charge analysis confirmed a two-fold charge transfer from the surface Sn_5c site to O_HCHO atom and from C_HCHO atom to the surface O_2c site, which is attributed to the diagonal-span bridged configuration of the η²(O, C) bidenate formaldehyde. The charge transfer from the surface to the gas molecule was found to be the highest for the Pd co-substituted SnO₂ surface (|1.332|e). The charge transfer is visually supported by charge density plots. Pd substitution was seen to introduce additional states at the Fermi energy. On the other hand, the introduction of the gas molecule predominantly injected additional states for the Ni-substituted surface, thereby improving the adsorption mechanism. Recovery times were calculated using the transition state equation, with values ranging from 7 to 11 s for the effectively substituted surfaces.

密度泛函理论用于研究双齿η2(O, C)-倾斜甲醛在二氧化锡（1 1 0）表面的吸附机制，该表面以 p(2 × 1) 周期性建模，并用过渡金属（金、铜、镍、钯）进行了置换。形成能在 Sn5c 和 Sn6c 之间为每个选定的掺杂原子确定了合适的取代位点。除钯外，其他掺杂剂在五倍配位锡位点的取代更为稳定。吸附能分析表明，与原始二氧化锡（1 1 0）表面相比，镍和钯的取代分别提高了吸附能 0.038 eV 和 0.077 eV。前两层表面的钯取代具有最高的负吸附能，最大增加了 0.101 eV，但与镍共取代并没有改善吸附效果。Bader 电荷分析证实了从表面 Sn5c 位点到 OHCHO 原子以及从 CHCHO 原子到表面 O2c 位点的双重电荷转移，这归因于 η2(O, C) 双烯酸甲醛的斜跨桥构型。从表面到气体分子的电荷转移在 Pd 共取代的 SnO2 表面上是最高的（|1.332|e）。电荷密度图直观地证明了电荷转移。可以看出，钯的取代在费米能处引入了额外的状态。另一方面，气体分子的引入主要为镍取代的表面注入了附加态，从而改善了吸附机制。利用过渡态方程计算出了恢复时间，有效取代表面的恢复时间从 7 秒到 11 秒不等。

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引用次数: 0

Exploring the multifaceted properties of BC3 semiconductor monolayer: Insights from density functional theory 探索 BC3 半导体单层的多方面特性：密度泛函理论的启示

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-11-08 DOI: 10.1016/j.chemphys.2024.112510

Shaida Anwer Kakil , Bashdar Rahman Pirot , Nzar Rauf Abdullah , Vidar Gudmundsson

This study presents the first investigation of BC

_{3}

semiconductor monolayer using DFT to reveal its electronic, thermal, and optical characteristics. Phonon band structure and ab-initio molecular dynamics simulations provide evidence that BC

_{3}

semiconductor monolayer has the characteristics of a dynamically and thermally stable structure. The electronic band structure of the BC

_{3}

monolayer is studied, revealing a direct band gap and the electron charge distribution indicates dominant covalent bonds in the structure. Analysis of thermal properties, such as entropy, heat capacity, and thermal conductivity, at different temperatures, demonstrated that the BC

_{3}

monolayer displays substantial lattice thermal conductivity. The optical behavior of BC

_{3}

in reaction to infrared light is characterized by notable fluctuations in the refractive index and optical conductivity. The existence of a prominent peak with high intensity in the dielectric function indicates significant absorption in the infrared range, emphasizing the material’s potential for applications in optoelectronics and energy harvesting. The results emphasize the promise of the BC

_{3}

semiconductor monolayer as a versatile substance for cutting-edge optoelectronic applications, which will contribute to improvements in infrared technology and other related sectors.

本研究首次利用 DFT 对 BC3 半导体单层进行了研究，揭示了其电子、热和光学特性。声子能带结构和非原位分子动力学模拟证明 BC3 半导体单层具有动态和热稳定结构的特性。对 BC3 单层的电子能带结构进行了研究，发现了直接能带间隙，电子电荷分布表明结构中共价键占主导地位。对不同温度下的热特性（如熵、热容量和热导率）的分析表明，BC3 单层具有很强的晶格热导率。BC3 在红外光下的光学特性表现为折射率和光导率的显著波动。介电常数中存在一个高强度的突出峰值，表明在红外范围内有显著的吸收，这突出了该材料在光电子学和能量收集领域的应用潜力。研究结果表明，BC3 半导体单层材料是一种可用于尖端光电应用的多功能物质，它将为红外技术和其他相关领域的发展做出贡献。

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引用次数: 0

Preparation of electrochemical supercapacitor based on fluffy sphere-like NiCoCu-carbonate hydroxide 基于绒毛球状碳酸镍钴合金制备电化学超级电容器

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-11-01 DOI: 10.1016/j.chemphys.2024.112500

Li Yu, Qin Liang, Xiaocai Ma

The NiCoCu-carbonate hydroxides were synthesized via a one-step hydrothermal method at different synthesis times and temperatures ((NiCoCu)(OH)₂(CO₃)-X-Y, X-hydrothermal time, 5 ∼ 20 h; Y-hydrothermal temperature, 100 ∼ 175 °C). The resulting materials were comprehensively characterized using XRD, FT-IR, XPS, electron microscopy investigation, and electrochemical measurements. These results demonstrate that (NiCoCu)(OH)₂(CO₃)-X-Y samples exhibit diverse morphologies and possess distinct electrochemical supercapacitor properties. Notably, the comparative analysis reveals that the modified electrode of (NiCoCu)(OH)₂(CO₃)-10 h-100 °C exhibits superior performance compared to Co₂(OH)₂CO₃ and other prepared samples of (NiCoCu)(OH)₂(CO₃)-X-Y. It demonstrates a higher specific capacity of 758C/g at 2 A/g and showcases excellent reversible charge/discharge capability, with an approximate retention rate of 80.8 % after undergoing 5000 cycles. It can be concluded that the electrochemical properties of cobalt-based carbonate hydroxides can be greatly improved by incorporating a variety of active metal cations in Co₂(OH)₂CO₃, as the synergistic effect produced by these different active metals plays a significant role.

在不同的合成时间和温度下，通过一步水热法合成了镍钴铜碳酸盐氢氧化物（(NiCoCu)(OH)2(CO3)-X-Y，X-水热时间，5 ∼ 20 h；Y-水热温度，100 ∼ 175 °C）。利用 XRD、傅立叶变换红外光谱、XPS、电子显微镜研究和电化学测量对所得材料进行了综合表征。这些结果表明，（NiCoCu）(OH)2(CO3)-X-Y 样品呈现出不同的形态，并具有不同的电化学超级电容器特性。值得注意的是，对比分析表明，与 Co2(OH)2CO3 和其他制备的 (NiCoCu)(OH)2(CO3)-X-Y 样品相比，(NiCoCu)(OH)2(CO3)-10 h-100 °C的改性电极表现出更优越的性能。在 2 A/g 条件下，它的比容量高达 758C/g，并具有出色的可逆充放电能力，在经历 5000 次循环后，保持率约为 80.8%。由此可以得出结论，通过在 Co2(OH)2CO3 中加入多种活性金属阳离子，可以大大提高钴基碳酸盐氢氧化物的电化学性能，因为这些不同的活性金属产生的协同效应发挥了重要作用。

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引用次数: 0

A molecular insight into the aggregation of cisplatin in aqueous solutions 从分子角度看顺铂在水溶液中的聚集现象

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-10-31 DOI: 10.1016/j.chemphys.2024.112495

Reihaneh Sami, Amin Reza Zolghadr, Maryam Heydari Dokoohaki

Cisplatin (CPT), recognized as a widely used metallodrug, is a prevalent therapeutic agent for the treatment of various cancers. Given the diverse biological conditions in humans, as well as the hydrated environment within cells and the toxicity associated with CPT in cancer treatment, it is imperative to assess and optimize the solvation of CPT under various conditions. In this study, the influence of CPT on the structure of water is explored. In this regard, a systematic molecular dynamics (MD) simulation is employed to investigate the structure and dynamics of CPT in aqueous media, encompassing a range of concentrations from much diluted (0.05 M) to concentrated (5 M). The disruption of water structure by CPT molecules is determined using radial distribution function (RDF), mean-squared displacement (MSD), and combined radial/angular distribution function (CDF). Notably, the CPT aggregates exhibit an impact on the average number of water-water hydrogen bonds. Through calculations of apparent and partial molal volumes of CPT at various concentrations, we observed a sudden and dramatic change in the solution structures up to the critical aggregation concentration of CPT (0.5 molal), a finding corroborated by the calculations of diffusion coefficients. In summary, the self-aggregation of CPT molecules commences at 0.5 molal, leading to increased apparent and partial molal volumes with rising concentration. However, beyond 0.5 molal, the change in volumes becomes less significant, suggesting that while the number of CPT aggregates continues to increase, their size remains relatively constant above this concentration.

顺铂（CPT）是一种被广泛使用的金属药物，是治疗各种癌症的常用药物。鉴于人类的生物条件多种多样，以及细胞内的水合环境和 CPT 在癌症治疗中的毒性，评估和优化 CPT 在各种条件下的溶解度势在必行。本研究探讨了 CPT 对水结构的影响。为此，我们采用了系统的分子动力学（MD）模拟来研究 CPT 在水介质中的结构和动力学，包括从稀释（0.05 M）到浓缩（5 M）的浓度范围。利用径向分布函数 (RDF)、均方位移 (MSD) 和径向/矩形组合分布函数 (CDF) 确定了 CPT 分子对水结构的破坏。值得注意的是，CPT 聚合体对水-水氢键的平均数量有影响。通过计算不同浓度下 CPT 的表观体积和部分摩尔体积，我们观察到在 CPT 临界聚集浓度（0.5 摩尔）之前，溶液结构发生了突变，扩散系数的计算也证实了这一发现。总之，CPT 分子在 0.5 摩尔时开始自聚集，导致表观体积和部分摩尔体积随着浓度的增加而增大。然而，超过 0.5 摩尔后，体积的变化就不那么明显了，这表明虽然 CPT 聚集体的数量继续增加，但其大小在此浓度以上保持相对稳定。

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引用次数: 0

Nondynamical correlation effects in multidimensional potential energy curves of prototypical hydrocarbons 原型碳氢化合物多维势能曲线中的非动力相关效应

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-10-26 DOI: 10.1016/j.chemphys.2024.112498

Amir Karton

We demonstrate that simultaneously stretching all bonds in a molecule by small increments provides a systematic approach to gradually increasing its multireference character. We show this for four hydrocarbons — methane, ethane, ethylene, and acetylene — each representing a progressively more complex electronic structure. The

T_{1}

, D₁, and %TAE[(T)] multireference diagnostics increase as all the bonds are stretched simultaneously. The post-CCSD(T) correlation components of the total atomization energy (TAE) up to CCSDTQ systematically increase as the bonds are stretched. The extent of the increase in the multireference character correlates with the complexity of the electronic structure in the order methane → ethane → ethylene → acetylene. The CCSDTQ/CBS multidimensional potential energy curves serve as benchmarks for assessing the performance of DFT methods for strong correlation effects. The conventional DFT methods B97-D, TPSS, and TPSSh and double-hybrid DFT methods are more robust toward multireference effects.

我们证明，同时以较小的增量拉伸分子中的所有键，是逐渐增加其多参考特性的系统方法。我们展示了甲烷、乙烷、乙烯和乙炔这四种碳氢化合物的情况，每种碳氢化合物都代表了逐渐复杂的电子结构。随着所有键同时被拉伸，T1、D1 和 %TAE[(T)] 多参量诊断结果也随之增加。随着化学键的拉伸，直至 CCSDTQ 的总雾化能 (TAE) 的后 CCSD(T) 相关分量也在系统地增加。多参考特性的增加程度与电子结构的复杂性相关，其顺序为甲烷→乙烷→乙烯→乙炔。CCSDTQ/CBS 多维势能曲线是评估强相关效应 DFT 方法性能的基准。传统的 DFT 方法 B97-D、TPSS 和 TPSSh 以及双混合 DFT 方法对多参考效应具有更强的鲁棒性。

引用次数: 0

Photocatalytic degradation of phenol and polycyclic aromatic hydrocarbons in water by novel acid soluble collagen-polyvinylpyrrolidone polymer embedded in Nitrogen-TiO2 氮-二氧化钛中嵌入的新型酸溶性胶原-聚乙烯吡咯烷酮聚合物光催化降解水中的苯酚和多环芳烃

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-10-23 DOI: 10.1016/j.chemphys.2024.112485

Kingsley Tamunokuro Amakiri , Athanasios Angelis-Dimakis , Efthalia Chatzisymeon

The photocatalytic degradation of phenol, naphthalene, fluoranthene, phenanthrene, pyrene, benz[a]anthracene, and anthracene was investigated using a novel nitrogen-doped TiO₂/acid-soluble collagen-polyvinyl pyrrolidone nanocomposite (N-TiO₂/ASC-PVP). Characterization through X-ray diffraction (XRD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM) revealed that the nanocomposite consists of spheroidal particles smaller than those of undoped TiO₂. X-ray photoelectron spectroscopy (XPS) confirmed the incorporation of nitrogen within the TiO₂ lattice, appearing as both substitutional nitrogen (OTiN) and interstitial nitrogen (TiON). The degradation process followed apparent first-order kinetics, with the N-TiO₂/ASC-PVP calcined at 200°C and 400°C demonstrating high photocatalytic degradation efficiencies. The nanocomposite achieved a remarkable 98.6% degradation of the targeted compounds within 120 minutes at a concentration of 10 mg/L. The enhanced photocatalytic activity under visible light can be attributed to several factors: the smaller crystal size, increased surface hydroxyl groups, improved visible light absorption, and a reduced band gap energy. This N-TiO₂/ASC-PVP photocatalyst shows significant potential for applications in materials science and nanotechnology, supporting advancements in environmental and energy-related fields.

利用新型氮掺杂 TiO2/酸溶性胶原-聚乙烯吡咯烷酮纳米复合材料（N-TiO2/ASC-PVP）研究了苯酚、萘、荧蒽、菲、芘、苯并[a]蒽和蒽的光催化降解。通过 X 射线衍射 (XRD)、扫描电子显微镜 (SEM) 和透射电子显微镜 (TEM) 分析表明，该纳米复合材料由比未掺杂 TiO2 更小的球形颗粒组成。X 射线光电子能谱（XPS）证实了二氧化钛晶格中含有氮元素，表现为置换氮（OTiN）和间隙氮（TiON）。降解过程遵循明显的一阶动力学，在 200°C 和 400°C 煅烧的 N-TiO2/ASC-PVP 具有很高的光催化降解效率。当目标化合物的浓度为 10 毫克/升时，纳米复合材料在 120 分钟内的降解率高达 98.6%。在可见光下光催化活性的增强可归因于几个因素：晶体尺寸变小、表面羟基增加、可见光吸收率提高以及带隙能降低。这种 N-TiO2/ASC-PVP 光催化剂在材料科学和纳米技术领域的应用潜力巨大，有助于推动环境和能源相关领域的发展。

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引用次数: 0

Enhanced VOCs adsorption on Group VIII transition metal-doped MoS2: A DFT study 增强 VIII 族过渡金属掺杂的 MoS2 对 VOCs 的吸附：DFT 研究

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-10-23 DOI: 10.1016/j.chemphys.2024.112497

Chang Shen , YiQing Chen , Weina Zhao

Volatile organic compounds (VOCs) represent a significant category of toxic and harmful air pollutants. Among the various abatement techniques available for VOCs, adsorption technology is widely recognized as a cost-effective solution. In this study, density functional theory (DFT) was employed to calculate and compare the adsorption capacities of six typical VOCs on pristine MoS₂ and MoS₂ modified with Group VIII (M_VIII) transition metals atoms. It is found that M_VIII-MoS₂ monolayer demonstrates a significant enhancement in adsorption capabilities for VOCs relative to pristine MoS₂. Among these Group VIII transition metals atoms, Fe, Ru and Os atoms exhibited the most significant VOCs adsorption enhancement, with Fe atoms demonstrating a particularly pronounced effect. This suggests a synergistic interaction between the metal dopants and the substrate. Density of states (DOS) and charge density difference analyses provided further insights into the mechanisms underlying improved adsorption capability. Interestingly, the introduction of M_VIII atoms results in the emergence of a novel state density within the surface state of MoS₂, thereby facilitating enhanced electron transfer between VOCs and the substrate. Charge density difference calculations further corroborated these findings, with certain configurations exhibiting significant electron cloud overlap. Such modification leads to more active electron transfer, thereby increasing the substrate’s affinity for VOC molecules and consequently improving the adsorption efficiency. The findings not only enhance the comprehension of VOC adsorption mechanisms on MoS₂ but also underscore the potential of metal-doped two-dimensional materials for environmental applications.

挥发性有机化合物（VOC）是一类重要的有毒有害空气污染物。在针对挥发性有机化合物的各种减排技术中，吸附技术被公认为是一种具有成本效益的解决方案。本研究采用密度泛函理论（DFT）计算并比较了六种典型挥发性有机化合物在原始 MoS2 和用第八族（MVIII）过渡金属原子修饰的 MoS2 上的吸附容量。研究发现，与原始 MoS2 相比，MVIII-MoS2 单层对 VOC 的吸附能力显著增强。在这些第八族过渡金属原子中，Fe、Ru 和 Os 原子对挥发性有机化合物的吸附增强最为显著，其中 Fe 原子的效果尤为明显。这表明金属掺杂剂与基底之间存在协同作用。状态密度（DOS）和电荷密度差分析进一步揭示了吸附能力提高的机理。有趣的是，引入 MVIII 原子后，MoS2 的表面态出现了新的态密度，从而促进了 VOC 与基底之间的电子转移。电荷密度差计算进一步证实了这些发现，某些构型表现出明显的电子云重叠。这种改性会导致更活跃的电子转移，从而增加基底对 VOC 分子的亲和力，进而提高吸附效率。这些发现不仅加深了人们对 MoS2 吸附挥发性有机化合物机理的理解，而且凸显了掺金属二维材料在环境应用方面的潜力。

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引用次数: 0

Choline chloride-Urea based deep eutectic Solvent: Characterization, interfacial behavior and Synergism in binary (surfactant) systems 氯化胆碱-尿素深共晶溶剂：二元（表面活性剂）体系的特性、界面行为和协同作用

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-10-22 DOI: 10.1016/j.chemphys.2024.112496

Goru Lakshmi Papa Rao , Ajay Mandal , Nilanjan Pal

The paper focusses on the synthesis and characterization of choline chloride: urea (molar ratio 1:2) DES. The influence of the varying DES concentration on the surface and interfacial behavior of low-concentration commercial surfactant (cetyl trimethyl ammonium bromide) was examined. The incorporation of DES into the surfactant solution resulted in an augmentation of electrophoretic mobility and absolute zeta potential values, indicative of enhanced surfactant adsorption at the interface. Sessile drop measurements demonstrated the capacity of binary mixture to modify the wettability of sandstone from intermediate-wet state to water-wet condition. In summary, physicochemical evaluation revealed the capability of DES to augment the self-assembly and wetting behavior of surfactant at low concentrations (below critical micelle concentration). The observed phenomenon in these solvents primarily finds utility in nanoscience, drug delivery systems, colloids, catalysis, and applications in many other fields.

本文重点研究了氯化胆碱：尿素（摩尔比 1:2）DES 的合成和表征。研究了不同浓度的 DES 对低浓度商用表面活性剂（十六烷基三甲基溴化铵）的表面和界面行为的影响。在表面活性剂溶液中加入 DES 后，电泳迁移率和绝对 ZETA 电位值都有所提高，表明表面活性剂在界面上的吸附能力增强。无水滴测量结果表明，二元混合物能够将砂岩的润湿性从中间湿润状态改变为水湿润状态。总之，理化评估显示 DES 能够在低浓度（低于临界胶束浓度）下增强表面活性剂的自组装和润湿行为。在这些溶剂中观察到的现象主要应用于纳米科学、药物输送系统、胶体、催化以及许多其他领域。

引用次数: 0

Vertical stacking approach for tailoring electronic and optical properties of ultrathin two-dimensional vdW heterostructures of P-MAB (M=Ti, Zr, Hf; A=S, B=Se) 垂直堆叠法定制 P-MAB 超薄二维 vdW 异质结构（M=钛、锆、铪；A=S，B=Se）的电子和光学特性

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-10-22 DOI: 10.1016/j.chemphys.2024.112493

Tahani A. Alrebdi , B. Amin

The vertical stacking in the form of heterostructures, is an effective way to enhance the performance of corresponding isolated monolayers. Strong interactions between Janus monolayers (MAB) and Phosphorus (P) monolayers result in significant improvements in both physical and chemical properties compared to single layer configurations. Using first-principle (hybrid) calculations, we explore electronic structure and optical properties of P–MAB (M = Ti, Zr, Hf; A = S, B=Se) van der Waals heterostructures, for potential applications in electronic and optoelectronic devices. Ab initio molecular dynamic (AIMD) simulations confirm the thermal stability, while phonon spectra confirm the dynamical stabilities of these systems. Our analysis reveals that all configurations maintain semiconducting nature with an indirect bandgap. The type-II band alignment in the P–MAB heterostructures is demonstrated through calculations of the partial density of states (PDOS). Bader charge analysis and planar-averaged charge density differences indicate an electron transfer from the P monolayers to the MAB monolayer. Furthermore, our investigation of the dielectric function

ϵ_{2} (ω)

shows that the lowest energy shift are primarily influenced by excitonic effects.

异质结构形式的垂直堆叠是提高相应孤立单层性能的有效方法。与单层结构相比，杰纳斯单层（MAB）和磷单层之间的强相互作用能显著改善物理和化学性质。利用第一原理（混合）计算，我们探索了 P-MAB（M = Ti、Zr、Hf；A = S、B=Se）范德华异质结构的电子结构和光学特性，以开发其在电子和光电设备中的潜在应用。Ab initio 分子动力学（AIMD）模拟证实了这些系统的热稳定性，而声子光谱则证实了这些系统的动态稳定性。我们的分析表明，所有构型都保持了间接带隙的半导体性质。通过计算部分状态密度 (PDOS)，证明了 P-MAB 异质结构中的 II 型带排列。Bader 电荷分析和平面平均电荷密度差异表明电子从 P 单层转移到了 MAB 单层。此外，我们对介电函数ϵ2(ω)的研究表明，最低能量位移主要受到激子效应的影响。

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引用次数: 0

Low-lying resonances in the linear relativistic Jahn-Teller problem G3/2,g×(t2g+eg) in octahedral molecules with a heavy central atom 带有重中心原子的八面体分子中的线性相对性贾恩-泰勒问题 G3/2,g×(t2g+eg)中的低层共振

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-10-21 DOI: 10.1016/j.chemphys.2024.112494

L.V. Poluyanov, A.V. Fedorova

The symmetry properties of vibronic Hamiltonian of the linear

G_{3 / 2, g} \times (t_{2 g} + e_{g})

relativistic John-Teller system are investigated and the separation of angular and radial variables is achieved. Transformation to radial adiabatic representation allows us to obtain four biradial adiabatic potential energy surfaces. Two upper surfaces include potential wells and contain quasi discrete resonances. In this work we found the positions of low-lying resonances.

研究了线性 G3/2,g×(t2g+eg)相对论约翰-泰勒系统的振子哈密顿的对称性，并实现了角变量和径向变量的分离。通过向径向绝热表示的转换，我们得到了四个双径向绝热势能面。两个上表面包括势阱，并包含准离散共振。在这项工作中，我们找到了低洼共振的位置。

引用次数: 0