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Structures and Electronic Properties of Titanium Oxo Clusters with Tartrate Ligand: A Density Functional Theory Study 酒石酸钛氧簇合物的结构和电子性质：密度泛函理论研究
IF 1.1 4区 材料科学
Materials Science-Poland Pub Date : 2023-05-17 DOI: 10.5755/j02.ms.33426
Jing Huang, Lei Yang, Shasha Zeng
{"title":"Structures and Electronic Properties of Titanium Oxo Clusters with Tartrate Ligand: A Density Functional Theory Study","authors":"Jing Huang, Lei Yang, Shasha Zeng","doi":"10.5755/j02.ms.33426","DOIUrl":"https://doi.org/10.5755/j02.ms.33426","url":null,"abstract":"Titanium oxo clusters are considered a model for nanotitanium dioxide and have gradually become a new field of functional materials in solar cells. In this work, the precise structural information of two types of tartrate-based titanium-oxo clusters was investigated by quantum chemical approaches. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations provided the precise structural parameters of Ti4(C4H2O6)(AS)2(OiPr)10 and Ti4(C4H2O6)(ATS)2(OiPr)10. Our work provided reliable results in agreement with the experimental results. In both molecules, the Ti-O bonds were mainly divided into three categories: the bonds in the first category were the coordination bonds between the central skeleton Ti atom and the tartaric acid group, whose bond lengths were 2.000 – 2.080 Å; the bonds in the second category were the coordination bond formed by the Ti atom and the oxygen on the AS ligand sulphonic acid group, whose bond lengths were 2.148 – 2.310 Å; the bonds in the third category were the Ti-O bonds with shorter bond lengths, which were the coordination bond formed by the Ti atom and the oxygen on the isopropylalkoxy group with their bond lengths in the value range from 1.777 Å to 1.795 Å. These kinds of Ti-O bonds also can be found in other Ti4 titanium-oxo clusters. Molecular orbitals showed that electron transfer from the AS/ATS ligand to the {Ti4} central skeleton was induced by sunlight with maximum UV-Vis absorption of 605/629 nm. Our calculation results provide strong guidance for the discovery of new efficient titanium oxo in solar cells.","PeriodicalId":49875,"journal":{"name":"Materials Science-Poland","volume":" ","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45464141","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Specific Features of Change of the Plate Shape During the Formation of Gradient Alloys of Palladium With Hydrogen 钯氢梯度合金形成过程中板形变化的特征
IF 1.1 4区 材料科学
Materials Science-Poland Pub Date : 2023-05-01 DOI: 10.1007/s11003-023-00733-y
O. Lyubimenko
{"title":"Specific Features of Change of the Plate Shape During the Formation of Gradient Alloys of Palladium With Hydrogen","authors":"O. Lyubimenko","doi":"10.1007/s11003-023-00733-y","DOIUrl":"https://doi.org/10.1007/s11003-023-00733-y","url":null,"abstract":"","PeriodicalId":49875,"journal":{"name":"Materials Science-Poland","volume":"58 1","pages":"801 - 807"},"PeriodicalIF":1.1,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48118184","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Influence of Eutectic-Type Inclusions on the Red Brittleness of Steels 共晶型夹杂物对钢红色脆性的影响
IF 1.1 4区 材料科学
Materials Science-Poland Pub Date : 2023-05-01 DOI: 10.1007/s11003-023-00723-0
FeO, SiO, oxysilicates FeO – FeOSiO
{"title":"Influence of Eutectic-Type Inclusions on the Red Brittleness of Steels","authors":"FeO, SiO, oxysilicates FeO – FeOSiO","doi":"10.1007/s11003-023-00723-0","DOIUrl":"https://doi.org/10.1007/s11003-023-00723-0","url":null,"abstract":"","PeriodicalId":49875,"journal":{"name":"Materials Science-Poland","volume":"58 1","pages":"731 - 739"},"PeriodicalIF":1.1,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42380577","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Stress State of an Orthotropic Plate at the Holes with Sharp and Rounded Tips 直角各向异性板尖圆孔处的应力状态
IF 1.1 4区 材料科学
Materials Science-Poland Pub Date : 2023-05-01 DOI: 10.1007/s11003-023-00720-3
M. Savruk, A. Kazberuk, V. S. Kravets, A. B. Chornenkyi
{"title":"Stress State of an Orthotropic Plate at the Holes with Sharp and Rounded Tips","authors":"M. Savruk, A. Kazberuk, V. S. Kravets, A. B. Chornenkyi","doi":"10.1007/s11003-023-00720-3","DOIUrl":"https://doi.org/10.1007/s11003-023-00720-3","url":null,"abstract":"","PeriodicalId":49875,"journal":{"name":"Materials Science-Poland","volume":"58 1","pages":"709 - 716"},"PeriodicalIF":1.1,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45015812","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Acoustic-Emission Method of Determining Residual Life of Thin-Walled Structural Elements Under the Action of Force Loads and Corrosive Environments 声发射法测定力载荷和腐蚀环境作用下薄壁构件的剩余寿命
IF 1.1 4区 材料科学
Materials Science-Poland Pub Date : 2023-05-01 DOI: 10.1007/s11003-023-00718-x
O. Y. Andreikiv, I. Dolinska, N. S. Zviahin
{"title":"Acoustic-Emission Method of Determining Residual Life of Thin-Walled Structural Elements Under the Action of Force Loads and Corrosive Environments","authors":"O. Y. Andreikiv, I. Dolinska, N. S. Zviahin","doi":"10.1007/s11003-023-00718-x","DOIUrl":"https://doi.org/10.1007/s11003-023-00718-x","url":null,"abstract":"","PeriodicalId":49875,"journal":{"name":"Materials Science-Poland","volume":"58 1","pages":"693 - 700"},"PeriodicalIF":1.1,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48194613","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Morphology and Corrosion Properties of Hydroxyapatite Coating on VT6 Titanium Alloy VT6钛合金表面羟基磷灰石涂层的形貌及腐蚀性能
IF 1.1 4区 材料科学
Materials Science-Poland Pub Date : 2023-05-01 DOI: 10.1007/s11003-023-00730-1
I. Pohrelyuk, O. Tkachuk, R. Proskurnyak, O. Kuznetsov, Ya. M. Gnilitskyi
{"title":"Morphology and Corrosion Properties of Hydroxyapatite Coating on VT6 Titanium Alloy","authors":"I. Pohrelyuk, O. Tkachuk, R. Proskurnyak, O. Kuznetsov, Ya. M. Gnilitskyi","doi":"10.1007/s11003-023-00730-1","DOIUrl":"https://doi.org/10.1007/s11003-023-00730-1","url":null,"abstract":"","PeriodicalId":49875,"journal":{"name":"Materials Science-Poland","volume":"58 1","pages":"781 - 787"},"PeriodicalIF":1.1,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44678627","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Properties of Metakaolin-Based Geopolymer Mortar Incorporated with Multi-Walled Carbon Nanotubes 多壁碳纳米管掺杂偏高岭土聚合物砂浆的性能研究
IF 1.1 4区 材料科学
Materials Science-Poland Pub Date : 2023-05-01 DOI: 10.1007/s11003-023-00735-w
P. Kaur, J. Singh
{"title":"Properties of Metakaolin-Based Geopolymer Mortar Incorporated with Multi-Walled Carbon Nanotubes","authors":"P. Kaur, J. Singh","doi":"10.1007/s11003-023-00735-w","DOIUrl":"https://doi.org/10.1007/s11003-023-00735-w","url":null,"abstract":"","PeriodicalId":49875,"journal":{"name":"Materials Science-Poland","volume":"58 1","pages":"814 - 820"},"PeriodicalIF":1.1,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42210722","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structure and Electrochemical Charge-Discharge Properties of Ni–Co–C Nanocomposites Ni-Co-C纳米复合材料的结构和电化学充放电性能
IF 1.1 4区 材料科学
Materials Science-Poland Pub Date : 2023-05-01 DOI: 10.1007/s11003-023-00731-0
Kh. Vlad, Yu. I. Verbovytskyy, V. Bogatyrov, I. Zavaliy
{"title":"Structure and Electrochemical Charge-Discharge Properties of Ni–Co–C Nanocomposites","authors":"Kh. Vlad, Yu. I. Verbovytskyy, V. Bogatyrov, I. Zavaliy","doi":"10.1007/s11003-023-00731-0","DOIUrl":"https://doi.org/10.1007/s11003-023-00731-0","url":null,"abstract":"","PeriodicalId":49875,"journal":{"name":"Materials Science-Poland","volume":"58 1","pages":"788 - 794"},"PeriodicalIF":1.1,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42619897","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Specific Features of Corrosion-Fatigue Fracture of Steel and Hybrid Pump Rods 钢和混合泵杆腐蚀疲劳断裂的特点
IF 1.1 4区 材料科学
Materials Science-Poland Pub Date : 2023-05-01 DOI: 10.1007/s11003-023-00728-9
B. Kopei, H. Krechkovska, I. B. Kopei, B. Bakun
{"title":"Specific Features of Corrosion-Fatigue Fracture of Steel and Hybrid Pump Rods","authors":"B. Kopei, H. Krechkovska, I. B. Kopei, B. Bakun","doi":"10.1007/s11003-023-00728-9","DOIUrl":"https://doi.org/10.1007/s11003-023-00728-9","url":null,"abstract":"","PeriodicalId":49875,"journal":{"name":"Materials Science-Poland","volume":"58 1","pages":"768 - 773"},"PeriodicalIF":1.1,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49270687","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
SH-Wave Diffraction from a Thin Interface Defect of Finite Width in the Joint of an Elastic Layer with a Half-Space 半空间弹性层节理中有限宽度薄界面缺陷的sh波衍射
IF 1.1 4区 材料科学
Materials Science-Poland Pub Date : 2023-05-01 DOI: 10.1007/s11003-023-00719-w
D. Kuryliak, Z. Nazarchuk, M. Voytko, Y. Kulynych
{"title":"SH-Wave Diffraction from a Thin Interface Defect of Finite Width in the Joint of an Elastic Layer with a Half-Space","authors":"D. Kuryliak, Z. Nazarchuk, M. Voytko, Y. Kulynych","doi":"10.1007/s11003-023-00719-w","DOIUrl":"https://doi.org/10.1007/s11003-023-00719-w","url":null,"abstract":"","PeriodicalId":49875,"journal":{"name":"Materials Science-Poland","volume":"58 1","pages":"701 - 708"},"PeriodicalIF":1.1,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43401396","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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