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511.
512.
摘 要:金属钛原子在金刚石表面的结合强度直接影响金刚石真空介电窗口的使用性能和寿命. 本文通过基于密度泛函理论的第一性原理方法研究了Ti原子与不同氮掺杂位置的金刚石(001)界面的结合能、电荷分布和稳态几何结构. 结果表明:Ti原子与N原子取代掺杂在第二层C原子处金刚石表面的结合能比未掺杂和掺杂在第三层的结合能都高,达到-7.293 eV,使得金刚石表面形成的界面结构更加稳定,结合强度更好;通过电荷分布分析,N原子掺杂在第二层金刚石表面的Ti原子上的电荷转移最明显,对金刚石表面碳原子吸附最强,也具有更好的结合强度. 与未掺杂金刚石表面形成的Ti-C键键长相比,N掺杂在第二层和第三层C原子处金刚石表面形成的Ti-C键键长比前者分别长0.051 Å和0.042 Å,略有增加. 相似文献
513.
Shuai Qi Lingyan Zha Yongzheng Peng Wei Luo Kelin Chen Xin Li Danfeng Huang Dongmei Yin 《Molecules (Basel, Switzerland)》2022,27(12)
Houttuynia cordata is a medicinal and edible plant with a wide biological interest. Many parts were discarded due to various modes of consumption, resulting in resource waste. In this study, a comprehensive study was conducted on various edible indicators and medicinal components of Houttuynia cordata to understand its edible and medicinal value. The edible indexes of each root, stem, and leaf were determined, and the metabolites of different parts were investigated using the headspace solid-phase micro-extraction technique (HS-SPME-GC-MS). The differential metabolites were screened by orthogonal partial least squares discriminant analysis (OPLS-DA) and clustering analysis. The results of the study showed that the parts of Houttuynia cordata with high edibility values as a vegetable were mainly the roots and leaves, with the highest vitamin C content in the roots and the highest total flavonoids, soluble sugars, and total protein in the leaves. The nutrient content of all the stems of Houttuynia cordata was lower and significantly different from the roots and leaves (p < 0.05). In addition, 209 metabolites were isolated from Houttuynia cordata, 135 in the roots, 146 in the stems, 158 in the leaves, and 91 shared metabolites. The clustering analysis and OPLS-DA found that the parts of Houttuynia cordata can be mainly divided into above-ground parts (leaves and stems) and underground parts (roots). When comparing the differential metabolites between the above-ground parts and underground parts, it was found that the most important medicinal component of Houttuynia cordata, 2-undecanone, was mainly concentrated in the underground parts. The cluster analysis resulted in 28 metabolites with up-regulation and 17 metabolites with down-regulation in the underground parts. Most of the main components of the underground part have pharmacological effects such as anti-inflammatory, anti-bacterial and antiviral, which are more suitable for drug development. Furthermore, the above-ground part has more spice components and good antioxidant capacity, which is suitable for the extraction of edible flavors. Therefore, by comparing and analyzing the differences between the edible and medicinal uses of different parts of Houttuynia cordata as a medicinal and food plant, good insights can be obtained into food development, pharmaceutical applications, agricultural development, and the hygiene and cosmetic industries. This paper provides a scientific basis for quality control and clinical use. 相似文献
514.
C. Paorici M. Zha L. Zanotti G. Attolini P. Traldi S. Catinella 《Crystal Research and Technology》1995,30(5):667-675
The vaporisation-condensation scheme of urea has been investigated in the temperature region below the melting point, in order to establish the thermodynamic reactions on which the physical vapour transport (PVT) of urea is based. By making use of both reported data and experimental results of MS, DTA, DTG, and HPLC analysis, it was shown that PVT relevant reactions are basically molecular sublimation and partial decomposition in solid biuret and ammonia. MS analysis of urea crystals and source residues have also shown that no decomposition can be observed in the growing crystals, unless reheated during growth. The temperature dependence of the decomposition pressure has been found to be: log10PNH3 [torr] = 38 – 13840/T [K]. The use of this relation in diffusive mass transport calculations brought to linear growth rate values not in disagreement with the experimental values found in closed tube PVT grown crystals. 相似文献
515.
Taochun Zha Jiehui Rui Zhihan Zhang Dongqiang Zhang Zhirong Yang Peiyuan Yu Yingcheng Wang Fangzhi Peng Prof. Zhihui Shao 《Angewandte Chemie (International ed. in English)》2023,62(21):e202300844
Herein we report a Pd-catalyzed asymmetric allenylic alkylation strategy for the direct functionalization of 1H-indoles by employing P-chiral BIBOP-type ligands. The regioselectivity (N1/C3) of this process can be switched efficiently. Using Cs2CO3 at elevated temperatures in MeCN, N1-alkylated indoles bearing axial chirality with a stereocenter non-adjacent (β) to the nitrogen are produced in good yields with high enantioselectivity and complete N1-regioselectivity regardless of the electronic properties and substitution patterns of diverse indoles. Using K2CO3 at room temperature in CH2Cl2, chiral C3-alkylated indoles can also be obtained. Notably, we introduce a new class of tri-substituted allenylic electrophiles that proceeded through different pathways from di-substituted allenylic electrophiles. 相似文献
516.
C. Razzetti M. Ardoino L. Zanotti M. Zha C. Paorici 《Crystal Research and Technology》2002,37(5):456-465
Single crystals of L‐alanine have been grown from buffered aqueous solutions and characterised as to their optical quality via wavefront distortion analysis, electrooptical response and harmonic generation efficiency. Refraction indices as well as phase matching loci were found in satisfactory agreement with previously published data for crystals grown in non buffered solution. Estimates for the electro‐optical response are reported for the first time. The experimentally observed crystal habit is discussed in terms of morphological importance (M.I.), which was found to be in disagreement with the predictions of crystallographic criteria based on the interplanar distance dhkl, on the periodic bond chains (PBC) and the attachment energy Eatt. This disagreement is tentatively attributed to the presence of impurities and non‐appropriate supersaturation conditions. 相似文献
517.
M. Zha M. Ardoino L. Zanotti C. Paorici I. Natali Sora 《Crystal Research and Technology》1997,32(8):1079-1084
It was previously reported on the growth of monomethylurea (NMU) single crystals from methanol solution by a mechanical limitation-direction (MLD) technique in which long (100) oriented seeds, capped on their extremities, were employed. The crystals obtained by this technique, in spite of their good structural and optical quality, presented their core region, in which the seed was located, with a higher density of structural defects and henceforth a reduced cross section useful for optical applications. It is here referred to a new, top-seeded growth configuration, devised on the basis of a preliminary PBC analysis for assessing the morphological importance of the crystal faces experimentally observed during crystal growth, which allows to grow NMU crystals in which the defected core region is removed for almost the entire length of the crystal. 相似文献