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Multi-analytical characterisation of Art Déco dinanderie: Single-point and map analysis of Jean Dunand's metal artworks 对装饰派艺术作品进行多重分析:让-杜南金属艺术品的单点和地图分析
IF 2.4 3区 化学 Q2 SPECTROSCOPY Pub Date : 2024-07-02 DOI: 10.1002/jrs.6712
Arianna Passaretti, Luana Cuvillier, Claude-Alain Künzi, Laura Brambilla, Edith Joseph

Jean Dunand (1877–1942) was a European artist internationally appreciated at his time for his innovative Art Déco housewares made of hammer-beaten copper-based alloys, known as dinanderie. Still uncertain was the nature of the constituting materials; therefore, for the first time, three objects, namely, a bowl, a trinket bowl and a vase, were the target of a multi-modal work of characterisation. Mobile or benchtop X-ray fluorescence, Fourier-transform infrared (FTIR) and Raman spectroscopies were used to adapt the analyses to the shape and size of the artefacts. Elemental analysis verified that the vase consisted of brass Cu70Zn30, whereas the bowl and the trinket bowl were made of nickel silver Cu70Zn19Ni11. The black finishing present on all the artefacts was related to tenorite by Raman spectroscopy, ascribing the patina to an intentional artist's willing and not to spontaneous tarnishing processes. Metal soaps of copper and zinc were documented as degradation products by FTIR spectroscopy. The drawings adorning the vase and the trinket bowl were identified as silver-based, contrary to what was hypothesised by conservators (i.e., tin-based) due to conventional Dunand's inlaying technique. Besides single-point analysis, Raman mapping was performed in-situ, applying for the first time a Virsa™ Raman Analyser (Renishaw) in the field of cultural heritage. The fibre-optic-coupled instrument allowed to comply constantly with the artefacts' geometry thanks to the modular probe and the motorised focus-tracking stand. The synergic combination of elemental and vibrational analyses resulted successful, providing new and unique information on artist's technique in view of possible restoration interventions.

让-杜南(Jean Dunand,1877-1942 年)是一位欧洲艺术家,他用锤打过的铜基合金制作的创新型装饰艺术家居用品(被称为 "dinanderie")在当时受到国际赞誉。但构成材料的性质仍不确定;因此,三件物品,即一个碗、一个小饰品碗和一个花瓶,首次成为多模式鉴定工作的目标。我们使用了移动式或台式 X 射线荧光、傅立叶变换红外(FTIR)和拉曼光谱进行分析,以适应文物的形状和大小。元素分析证实,花瓶由黄铜 Cu70Zn30 制成,而碗和饰品碗则由镍银 Cu70Zn19Ni11 制成。拉曼光谱显示,所有器物上的黑色饰面都与芒硝有关,这说明铜绿是艺术家有意为之,而非自发褪色过程。傅立叶变换红外光谱法证明铜和锌的金属皂是降解产物。由于传统的杜南镶嵌技术,花瓶和饰品碗上装饰的图画被鉴定为银基,这与保护人员的假设(即锡基)相反。除了单点分析外,我们还首次在文化遗产领域应用 Virsa™ 拉曼分析仪(雷尼绍)进行了现场拉曼绘图。由于采用了模块化探头和电动聚焦跟踪支架,该光纤耦合仪器能够不断适应文物的几何形状。元素分析和振动分析的协同组合取得了成功,为可能的修复干预提供了有关艺术家技艺的新的独特信息。
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引用次数: 0
Raman study of the conformational instability of a ferrocene molecule at high pressure: Influence of a crystal field 高压下二茂铁分子构象不稳定性的拉曼研究:晶体场的影响
IF 2.4 3区 化学 Q2 SPECTROSCOPY Pub Date : 2024-06-25 DOI: 10.1002/jrs.6713
Konstantin Meletov

The Raman spectra of ferrocene crystals were measured at pressures up to 20 GPa, and an abnormally large bandwidth of intermolecular phonons at ambient pressure was found. With an increase in the pressure, the bandwidth increased to a maximum at ~2 GPa and then decreased to a minimum at ~4 GPa, which was equal to the pressure-independent bandwidth of intramolecular phonons. The unusual behavior of the bandwidth was related to the instability of a ferrocene molecule caused by jumps between its D5d and D5h conformations. A decrease in the time of jumps between the conformations to the period of crystal lattice vibrations led to a loss of coherence and broadening of intermolecular phonon bands. The energy barrier between the conformations was determined to be ~17.6 meV/molecule under ambient conditions and 80 meV/molecule at 4.9 GPa. An increase in the barrier with pressure was due to the enhancement of the crystal field, which resulted in the inhibition of the jumps and the stabilization of the molecule in the D5d conformation.

在高达 20 GPa 的压力下测量了二茂铁晶体的拉曼光谱,发现在环境压力下分子间声子的带宽异常大。随着压力的增加,带宽在 ~2 GPa 时增加到最大值,然后在 ~4 GPa 时减小到最小值,这与分子内声子与压力无关的带宽相等。带宽的不寻常行为与二茂铁分子在其 D5d 和 D5h 构象之间的跃迁引起的不稳定性有关。将构象间的跃迁时间缩短至晶格振动周期,会导致分子间声子带失去一致性并变宽。据测定,在环境条件下,构象间的能量势垒约为 17.6 meV/分子,而在 4.9 GPa 条件下则为 80 meV/分子。能垒随压力的增加而增大,这是由于晶体场的增强抑制了跃迁,并使分子稳定在 D5d 构象上。
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引用次数: 0
An alternative macro-Raman mapping algorithm, adapting the numbers of accumulations 调整累积次数的另一种宏观拉曼绘图算法
IF 2.4 3区 化学 Q2 SPECTROSCOPY Pub Date : 2024-06-23 DOI: 10.1002/jrs.6715
Peter Vandenabeele

Macro-Raman mapping is an approach that is well suited to study the distribution of molecules over a surface of typically several cm2, such as the pigment distribution on a painting. During such an experiment, thousands Raman spectra are recorded in a predefined array of points. As there can be a huge difference in Raman sensitivity between different molecules, an alternative approach is proposed, where measurement times are adapted according to the quality of the Raman scatterer. Therefore, an iterative process is implemented, involving recording short accumulations, followed by a quick evaluation. As soon as the accumulated spectrum reaches a quality criterium, measurement of the next point is started, while in the other case further accumulations are added. The influence of using multiple accumulations opposite to a single measurement for a prolonged period has been assessed by comparing the overall measurement time and the spectral intensity of the main Raman band (520.5 cm−1) of silicon. Another prerequisite for this algorithm to be successful is the need for a quick and reliable evaluation of the spectral quality. This was examined by applying this function on the accumulations of Raman spectra of 49 paint samples from a colour chart. Finally, the variable-accumulation algorithm is applied during a macro-Raman mapping experiment of a watercolour painting on paper. Despite a significant gain in overall measuring time, this novel approach yields a qualitative data set that can be used for creating clear Raman maps, using different data processing methods.

宏观拉曼绘图是一种非常适合研究分子在通常为几平方厘米的表面上分布的方法,例如绘画颜料的分布。在这种实验中,成千上万的拉曼光谱被记录在预定义的点阵列中。由于不同分子的拉曼灵敏度可能存在巨大差异,因此提出了另一种方法,即根据拉曼散射体的质量调整测量时间。因此,我们采用了一个迭代过程,包括记录短时间的累积,然后进行快速评估。一旦累积光谱达到质量标准,就开始测量下一个点,反之,则继续累积。通过比较整体测量时间和硅的主要拉曼光谱带(520.5 cm-1)的光谱强度,评估了使用多次累积与长时间单次测量的影响。该算法成功的另一个先决条件是需要对光谱质量进行快速可靠的评估。通过将该功能应用于色谱图中 49 个涂料样本的拉曼光谱累积,对其进行了检验。最后,在纸上水彩画的宏观拉曼绘图实验中应用了可变累积算法。尽管总体测量时间大幅增加,但这种新方法产生的定性数据集可用于使用不同的数据处理方法绘制清晰的拉曼图。
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引用次数: 0
SEM/Raman spectroscopy of clathrites as analogs of authigenic carbonates in ocean worlds 用扫描电子显微镜/拉曼光谱法观察海洋世界中作为自生碳酸盐类似物的碎屑岩
IF 2.4 3区 化学 Q2 SPECTROSCOPY Pub Date : 2024-06-23 DOI: 10.1002/jrs.6711
Ana de Dios-Cubillas, Olga Prieto-Ballesteros, Manfred Nachtnebel, Harald Fitzek, Hartmuth Schröttner

There is evidence from the near-infrared observations of space missions of the presence of carbonates on the surface of several ocean worlds. However, their genesis remains unresolved. We investigate the hypothesis that these carbonates may be in the form of clathrites assuming that clathrate hydrates are stable phases in the crust and ocean of these ocean worlds. In order to support this, we studied a sample of a potential clathrite from the Hydrate Ridge cold seep (Cascadia Subduction Zone), the carbonate rock fossil of clathrate hydrates, as a terrestrial analogue. We characterised the mineralogy and texture of the sample by using a coupled confocal Raman microscope and scanning electron microscopy instrument with the aim of identifying possible geo- and biosignatures, which could be relevant for future missions of exploration to ocean worlds and Mars. Our results show that aragonite is the dominant mineral phase in the clathrite sample, but Mg-calcite and dolomite were also identified. These three carbonates constitute a pattern related to clathrate hydrate formation and dissociation processes. Dolomite was defined as a biosignature of gas hydrate microbiomes because it was integrated within Mg-calcite grains precipitated after clathrate hydrate dissociation. Nevertheless, no spectral changes were observed in Raman bands of carbonate minerals that would indicate the influence of clathrate hydrates in their genesis. We also observed that Raman band positions of the associated framboidal pyrites are a characteristic signature of the associated framboid-like texture because its potential as biosignature may only be attributed by biochemical analysis.

空间飞行任务的近红外观测结果证明,一些海洋世界的表面存在碳酸盐。然而,它们的成因仍悬而未决。假定这些海洋世界的地壳和海洋中存在稳定的凝块水合物,我们研究了这些碳酸盐可能是凝块形式的假说。为了支持这一假设,我们研究了来自水合物岭冷渗漏(卡斯卡迪亚俯冲带)的一个潜在的熔块样本,该样本是熔块水合物的碳酸盐岩化石,可作为陆地上的类似物。我们使用共焦拉曼显微镜和扫描电子显微镜耦合仪器对样本的矿物学和纹理进行了表征,目的是确定可能的地质和生物特征,这可能与未来的海洋世界和火星探索任务相关。我们的研究结果表明,文石是叶腊石样本中的主要矿物相,但也发现了镁方解石和白云石。这三种碳酸盐构成了一种与克拉水合物的形成和解离过程有关的模式。白云石被定义为天然气水合物微生物群的生物特征,因为它被整合到了水合物解离后析出的镁方解石颗粒中。不过,碳酸盐矿物的拉曼光谱带并没有发生变化,这表明它们的成因受到了熔块水合物的影响。我们还观察到,伴生帧状黄铁矿的拉曼光谱带位置是伴生帧状纹理的特征,因为只有通过生化分析才能确定其作为生物特征的潜力。
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引用次数: 0
Micro-Raman study of black and red decorations of Neolithic Yangshao potteries excavated from Taiyuan city, Shanxi province, China (c. 3000 BCE) 中国山西省太原市出土的新石器时代仰韶彩陶黑红纹饰的显微拉曼研究(约公元前 3000 年)
IF 2.4 3区 化学 Q2 SPECTROSCOPY Pub Date : 2024-06-20 DOI: 10.1002/jrs.6714
Ying Wang, Yuanqing Yang, Liangliang Hou, Rui Guo, Fen Wang, Jianfeng Zhu, Jingrong Pei, Hongjie Luo, Tian Wang

Yangshao culture, as the most important Neolithic culture in China, is famous for its finely decorated pottery. In this work, Yangshao potteries excavated in Shanxi province, one of the core distribution areas, were studied by micro-Raman spectroscopy combined with optical microscopy, X-ray fluorescence, and scanning electron microscopy equipped with energy-dispersive X-ray spectroscopy. The color of the red decor is derived from hematite and maghemite. The black decorations on the surface are more complex, which could be divided into two types according to the Mn/Fe ratios and crystalline types: (1) low MnO2/Fe2O3 ratio and jacobsite and magnetite and (2) high MnO2/Fe2O3 ratio and hausmannite. The former color is obviously brighter than the latter. This study also demonstrates the potential of micro-Raman microscopy in analyzing the nature of colorant crystals in Yangshao painted potteries and, therefore, better deciphering the technical details involved in the potteries of Yangshao culture.

仰韶文化是中国最重要的新石器时代文化,以其装饰精美的陶器而闻名于世。本研究采用显微拉曼光谱结合光学显微镜、X 射线荧光和配备能量色散 X 射线光谱仪的扫描电子显微镜对核心分布区之一山西省出土的仰韶彩陶进行了研究。红色装饰物的颜色来源于赤铁矿和磁铁矿。表面的黑色纹饰更为复杂,根据锰/铁比率和结晶类型可分为两类:(1) 低 MnO2/Fe2O3 比率及黝帘石和磁铁矿;(2) 高 MnO2/Fe2O3 比率及豪氏金刚石。前者的颜色明显比后者鲜艳。这项研究还证明了显微拉曼显微镜在分析仰韶彩陶中着色剂晶体性质方面的潜力,从而更好地解读仰韶文化彩陶的技术细节。
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引用次数: 0
Confocal Raman spectroscopic study of melt inclusions from peridotite xenoliths in economic and barren kimberlites from Kaapvaal Craton 卡普瓦尔克拉通经济金伯利岩和贫瘠金伯利岩中橄榄岩异长岩熔融包裹体的共焦拉曼光谱研究
IF 2.4 3区 化学 Q2 SPECTROSCOPY Pub Date : 2024-06-16 DOI: 10.1002/jrs.6709
Sahroz Khan, Yana Fedortchouk, Monika Feichter, Tivadar M. Toth

Melt inclusions trapped in minerals inside xenoliths from kimberlites can help to examine the composition of kimberlite melt and/or metasomatic processes in the subcratonic lithospheric mantle as well as shed more light on the role of these melts in diamond destruction. In this study, confocal Raman spectroscopy of secondary melt inclusions in olivine from xenoliths in five different Kaapvaal Craton kimberlites was used for testing any compositional differences between melt inclusions from economically productive (Bultfontein and Frank Smit) and uneconomic diamond barren (Matsoku, Thaba Putsoa, and Pipe 200) kimberlite pipes. The xenoliths represent a range of pressures (37–45 kbar) and temperatures (1000–1300°C). The 26 daughter minerals identified within melt inclusions include Ca–Mg (±Na, K, P, Cl)-bearing carbonates, alkali (±Ca, Ba, Cl, F, H2O, CO2)-bearing sulfates, phosphates, oxides, silicates, and a rare nitrate. The mineral assemblages in melt inclusions are similar in both economic and barren kimberlite pipes from the interior and the edge of the craton, indicating the similar composition of the entrapped melts in all studied samples. However, the petrographic study revealed different metasomatic processes recorded by xenoliths from barren and economic kimberlites. Metasomatism by a melt enriched in K, Ca, and H2O could be instrumental in diamond destruction and the low diamond grade of the three barren kimberlites from Lesotho. Our study revealed no effect of kimberlite melt composition on diamond preservation in the studied kimberlites: instead, diamond grade is most likely affected by diamond destruction in the mantle source prior to kimberlite emplacement with kimberlite ascent.

捕获在金伯利岩小块岩石内部矿物中的熔体包裹体有助于研究金伯利岩熔体的成分和/或亚克拉通岩石圈地幔中的元成岩过程,并揭示这些熔体在钻石破坏中的作用。在这项研究中,利用共焦拉曼光谱对来自五个不同的卡普瓦尔克拉通金伯利岩的异长岩橄榄石中的二次熔体包裹体进行了分析,以检验来自具有经济生产力的金伯利岩管(Bultfontein 和 Frank Smit)和不具有经济生产力的金刚石贫瘠管(Matsoku、Thaba Putsoa 和 Pipe 200)的熔体包裹体之间是否存在成分差异。这些异岩石代表了不同的压力(37-45 千巴)和温度(1000-1300°C)。在熔融包裹体中发现的 26 种子矿物包括含钙镁(±Na、K、P、Cl)的碳酸盐、含碱(±Ca、Ba、Cl、F、H2O、CO2)的硫酸盐、磷酸盐、氧化物、硅酸盐和一种罕见的硝酸盐。在来自克拉通内部和边缘的经济和贫瘠金伯利岩管中,熔体包裹体中的矿物组合相似,这表明所有研究样本中夹带的熔体成分相似。不过,岩石学研究显示,贫瘠金伯利岩和经济金伯利岩的异长岩记录了不同的变质过程。富含 K、Ca 和 H2O 的熔体的变质作用可能是导致莱索托三座贫瘠金伯利岩钻石破坏和钻石品级低的主要原因。我们的研究表明,在所研究的金伯利岩中,金伯利岩熔体成分对金刚石的保存没有影响:相反,金刚石品位很可能受到金伯利岩喷放前地幔源中金刚石破坏和金伯利岩上升的影响。
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引用次数: 0
Raman spectroscopy assisted by other analytical techniques to identify the most deteriorated carbonate-stones to be consolidated in two monuments of Vitoria-Gasteiz (Spain) 拉曼光谱在其他分析技术的辅助下,鉴定了将在西班牙维多利亚-加斯泰兹(vittoria - gasteiz)的两座纪念碑中加固的最变质的碳酸盐岩。
IF 2.4 3区 化学 Q2 SPECTROSCOPY Pub Date : 2024-06-16 DOI: 10.1002/jrs.6710
Ilaria Costantini, Julene Aramendia, Idoia Etxebarria, Iñaki Vazquez de la Fuente, Kepa Castro, Iban Sanchez-Pinto, Lucía Pérez, Beatriz Yécora, Macarena Sanz, Nagore Prieto-Taboada, Ander de la Fuente, Irantzu Martinez-Arkarazo, Agustin Azkarate, Ángel Yedra, Tamara Oroz, Gorka Arana, Juan Manuel Madariaga

This work describes the diagnostic study on the building materials, mostly carbonated, belonging to Santa Maria Cathedral and the Medieval Wall of Vitoria-Gasteiz (Spain) with the aim to design the best conservation procedure. Both the studies of the lithology and the secondary compounds originated by environmental impacts on the Cathedral and on the Medieval Wall were carried out using laboratory instruments (μ-Raman and micro-energy-dispersive X-ray spectroscopy, X-ray diffraction and ion chromatography) on selected samples provided by the restorers. The systematic presence of black crusts in the stones of the Cathedral was related to the growth of microcrystalline structures of secondary compounds and biological patinas and the deposition of atmospheric particles from traffic and house heating systems. In fact, the main components identified were carbon, and iron compounds such as hematite, goethite, magnetite and lepidocrocite. In addition, the detection of lead compounds (lead-rich hydroxyapatite) suggested in the same way the impact of the urban environment on the degradation and blackening of stone materials. The presence of sulfates, mainly gypsum, and, to a lesser extent, epsomite, anhydrite and bloedite could be caused by the sulfation of carbonated compounds as a result of an acid attack of atmospheric pollutants. The results on the secondary products of the Medieval Wall showed a greater presence of degradation by microorganisms compared to the Cathedral. This is probably related to the large garden surrounding the fortification, where the grass is in direct contact to the lower part of the structure. Markers of biological activity, such as carotenoid pigments and calcium oxalate weddellite, together with other soluble oxalates were identified. The presence of ammonium nitrate, characterised by means ion chromatography, causes a chemical degradation of carbonate stone materials over time, due to the acidic nature of the ammonium ion. In both cases considered in this study, the presence of nitrate compounds, nitratine and potassium nitrate, was attributed to both natural factors (ammonium nitrate is coming from the decomposition of plant and animal excretions), and anthropogenic contamination.

这项工作描述了对建筑材料的诊断研究,主要是碳酸化的,属于圣玛丽亚大教堂和维多利亚-加斯泰兹(西班牙)的中世纪城墙,旨在设计最佳的保护程序。利用μ-拉曼和微能量色散x射线光谱、x射线衍射和离子色谱等实验室仪器,对修复者提供的样品进行了岩性和次生化合物研究。大教堂石头中黑色结痂的系统性存在与次级化合物和生物铜绿的微晶结构的生长以及交通和房屋供暖系统中大气颗粒的沉积有关。事实上,鉴定出的主要成分是碳和铁化合物,如赤铁矿、针铁矿、磁铁矿和绢云母。此外,铅化合物(富铅羟基磷灰石)的检测也以同样的方式提示了城市环境对石材降解和变黑的影响。硫酸盐的存在,主要是石膏,在较小的程度上,还有泻石、硬石膏和血铁矿,可能是由于大气污染物的酸攻击造成碳酸化合物的硫酸化造成的。对中世纪城墙的二次产物的结果显示,与大教堂相比,微生物降解的存在更大。这可能与防御工事周围的大花园有关,那里的草与结构的下部直接接触。生物活性标记,如类胡萝卜素色素和草酸钙weddellite,以及其他可溶性草酸。硝酸铵的存在,通过离子色谱法进行表征,由于铵离子的酸性,随着时间的推移,会导致碳酸盐石材的化学降解。在本研究考虑的两种情况下,硝酸盐化合物硝酸钠和硝酸钾的存在可归因于自然因素(硝酸铵来自植物和动物排泄物的分解)和人为污染。
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引用次数: 0
Thermodynamically consistent derivation of excess Raman spectra 热力学一致的过量拉曼光谱推导
IF 2.4 3区 化学 Q2 SPECTROSCOPY Pub Date : 2024-06-06 DOI: 10.1002/jrs.6707
Miriam Willger, Andreas Siegfried Braeuer

Attempting to compute the excess Raman spectra, the authors found that the method of spectral normalization greatly influences not only the intensity but also the shape of the excess spectra. We here present a method for the computation of normalized excess Raman spectra that is regarded as thermodynamically consistent. In the presented method, the normalized excess Raman spectra are computed from molar Raman spectra, which cannot be measured directly. It is therefore described how they can be obtained from intensity-normalized Raman spectra and a regression of mixture Raman spectra.

在尝试计算过量拉曼光谱时,作者发现光谱归一化方法不仅会极大地影响过量光谱的强度,还会影响其形状。我们在此介绍一种被认为符合热力学原理的归一化过量拉曼光谱计算方法。在所介绍的方法中,归一化过量拉曼光谱是根据摩尔拉曼光谱计算得出的,而摩尔拉曼光谱是无法直接测量的。因此,本文介绍了如何从强度归一化拉曼光谱和混合物拉曼光谱的回归中获得归一化过量拉曼光谱。
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引用次数: 0
Correction to “cross striation in human permanent and deciduous enamel measured with confocal Raman microscopy” 共焦拉曼显微镜测量人类永久和脱落珐琅质中的横纹 "的更正
IF 2.4 3区 化学 Q2 SPECTROSCOPY Pub Date : 2024-06-04 DOI: 10.1002/jrs.6708

Desoutter, A, Slimani, A, Al-Obaidi, R, et al. Cross striation in human permanent and deciduous enamel measured with confocal Raman microscopy. J Raman Spectrosc. 2019; 50: 548556. https://doi.org/10.1002/jrs.5555

Rand Al-Obaidi was listed as third author in the article and below is the additional affiliation of the author.

College of Dentistry, Mustansiriyah University, Iraq

Desoutter, A, Slimani, A, Al-Obaidi, R, et al. 共焦拉曼显微镜测量人类永久和脱落珐琅质中的横纹。J Raman Spectrosc. 2019; 50: 548-556。https://doi.org/10.1002/jrs.5555Rand Al-Obaidi在文章中被列为第三作者,以下是作者的其他单位。伊拉克穆斯坦西利亚大学牙科学院
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引用次数: 0
Structure–spectrum relationship in the calculated Raman spectra of silicates 硅酸盐拉曼光谱计算中的结构谱关系
IF 2.4 3区 化学 Q2 SPECTROSCOPY Pub Date : 2024-06-03 DOI: 10.1002/jrs.6686
Mohammad Bagheri, Hannu-Pekka Komsa

Silicate minerals have a rich structural variety consisting of silicon oxide clusters or networks of any dimensionality interdispersed with different types of elements, which is reflected in marked changes in the Raman spectra. Understanding how the changes in the Raman spectra are correlated with the atomic structure would be highly desirable for fast material identification and analysis. Extracting such trends from experimental spectra can be difficult owing to the uncertainties in the structural details of the samples and in ensuring consistency between measurements from different sources. Simulated spectra, however, avoid these problems, making them a good candidate for systematic studies. Here, we study the correlation between the structure and Raman spectral features of 179 silicates derived from a database of Raman spectra simulated using first-principles calculations. We investigate the spectral similarities with a specific emphasis on materials containing isolated 0D clusters in nesosilicate (SiO4), sorosilicate (Si2O7), and cyclosilicate (Si3O9 and Si4O12) configurations. While trends identified in the previous reports can be confirmed, we find that the variations within each group of similar structural motifs tend to be larger than the changes across groups, and therefore, developing a reliable automated classification algorithm is likely to be challenging.

硅酸盐矿物具有丰富的结构多样性,包括与不同类型元素相互分散的任何尺寸的氧化硅团簇或网络,这反映在拉曼光谱的明显变化上。了解拉曼光谱的变化如何与原子结构相关联,对于快速识别和分析材料非常重要。由于样品结构细节的不确定性,以及确保不同来源的测量结果之间的一致性,从实验光谱中提取这种趋势可能很困难。然而,模拟光谱可以避免这些问题,因此是系统研究的理想选择。在此,我们研究了 179 种硅酸盐的结构与拉曼光谱特征之间的相关性,这些特征来自于使用第一原理计算模拟的拉曼光谱数据库。我们研究了光谱的相似性,并特别强调了在正硅酸盐(SiO4)、山梨硅酸盐(Si2O7)和环硅酸盐(Si3O9 和 Si4O12)构型中含有孤立 0D 簇的材料。虽然以前报告中确定的趋势可以得到证实,但我们发现,每组类似结构图案内部的变化往往大于各组之间的变化,因此,开发一种可靠的自动分类算法很可能具有挑战性。
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引用次数: 0
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Journal of Raman Spectroscopy
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