首页> 外文期刊>International Journal of Quantum Chemistry >Time‐dependent density‐functional study of the photoabsorption spectrum of Au ₂₅25 (SC ₂2 H ₄4 C ₆6 H ₅5 ) ₁₈18 anion: Validation of the computational protocol

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Time‐dependent density‐functional study of the photoabsorption spectrum of Au ₂₅25 (SC ₂2 H ₄4 C ₆6 H ₅5 ) ₁₈18 anion: Validation of the computational protocol

机译：Au _{25 25（sc _{2 2 h _{4 4 c _{6 6 6 6 H _{5 5）_{18 18阴离子：计算协议的验证}}}}}}

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Abstract > A validation study of the computational protocol for predicting the optical properties of Monolayer‐Protected metal Clusters (MPCs) using time‐dependent density‐functional theory is presented. The Au <sub>25</sub> (SC <sub>2</sub> H <sub>4</sub> Ph) <sub>18</sub> ? MPC is chosen as a reference, due to the availability of both structural and optical experimental data. The effects of the geometry, the basis set, the exchange‐correlation functionals, and the use of simplified or experimental ligands on the optical properties of Au <sub>25</sub> (SC <sub>2</sub> H <sub>4</sub> Ph) <sub>18</sub> ? are discussed critically. When such options are carefully selected, an almost quantitative matching between theory and experiment is obtained. Noteworthy, the use of a precise geometric structure proves to be both crucial and critical for an accurate prediction of the optical response of MPC systems, a feature which is not easy to achieve using current density‐functional theory approaches. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><Abstract Type =“main”XML：Lang =“en”> <标题类型=“main”>抽象</ title> >计算协议的验证研究，用于预测单层保护金属簇的光学特性（提出了使用时间依赖性密度功能理论的MPCS）。选择Au <sub> 25 </ sub>（sc <sub> 2 </ sub> h <sub> 4 </ sup> pH）<sub> 18 </ sub> ？</ sup> mpc作为参考，由于结构和光学实验数据的可用性。几何形状，基础集，交换 - 相关函数的影响以及在Au <sub> 25 </ sub>的光学性质上使用简化或实验配体（Sc <sub> 2 </ sub> h <批判性讨论亚> 4 </ sub> pH）<sub> 18 </ sub> α</ sup>。当仔细选择此类选项时，获得理论与实验之间的几乎定量匹配。值得注意的是，使用精确的几何结构被证明是至关重要的，并且对于准确预测MPC系统的光学响应的准确预测，这种特征不易实现，使用电流密度功能理论方法。 </ p> </ abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-21753/'>《International Journal of Quantum Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2018年第22期</span><b style="margin: 0 2px;">|</b><span>共9页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Baseggio Oscar&option=202" target="_blank" rel="nofollow">Baseggio Oscar;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=De Vetta Martina&option=202" target="_blank" rel="nofollow">De Vetta Martina;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Fronzoni Giovanna&option=202" target="_blank" rel="nofollow">Fronzoni Giovanna;</a> <a 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Chimiche e FarmaceuticheUniversità di TriesteTrieste Italy;</p> <p>Dipartimento di Scienze Chimiche e FarmaceuticheUniversità di TriesteTrieste Italy;</p> <p>Dipartimento di Scienze Chimiche e FarmaceuticheUniversità di TriesteTrieste Italy;</p> <p>Dipartimento di Scienze Chimiche e FarmaceuticheUniversità di TriesteTrieste Italy;</p> <p>CNR‐ICCOM &</p> <p>IPCF Consiglio Nazionale delle RicerchePisa Italy;</p> <p>CNR‐ICCOM &</p> <p>IPCF Consiglio Nazionale delle RicerchePisa Italy;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/1186.html" 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Rocha </a> <span>2018</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：营养耗竭和TOR抑制诱导白色念珠菌和其他酵母菌对5-磷酸依赖性核酸外切酶具有抗性的18S和25S核糖体RNAs。</span> </p> </li> <li> <div> <b>9. </b><a class="enjiyixqcontent" href="/open-access_resources_thesis/01000127364628.html">Electrospray Ionization Mass Spectrometry of Uniform and Mixed Monolayer Nanoparticles: Au25S(CH2)2Ph18 and Au25S(CH2)2Ph18-x(SR)x</a> <b>[O] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> </a> <span>-1</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：均匀和混合单层纳米颗粒的电喷雾电离质谱：Au25 S（CH2）2PH 18和Au25 S（CH2）2ph 18-x（Sr）x</span> </p> </li> <li> <div> <b>10. </b><a class="enjiyixqcontent" href="/ntis-science-report_pb_thesis/02071321249.html">First-Time and Repeat Admissions Aged 18 to 25 to Substance Abuse Treatment: 2006</a> <b>[R] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> </a> <span>2008</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：对药物滥用治疗的第一次和重复入院年龄为18至25岁：2006年</span> </p> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/academic-journal-cn_journal-chemical-physics_thesis/0201298475369.html">Au_(25)(SR)_(18)^(-)团簇的相干振动动力学研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=孔洁&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 孔洁</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=吴燕珍&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,吴燕珍</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=周蒙&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,周蒙</a> <span> <a href="/journal-cn-12046/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 化学物理学报 </a> </span> <span> . 2021</span><span>,第5期</span> </span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/academic-journal-cn_guangdong-chemical-industry_thesis/0201271042838.html">Au 25(SG)18纳米团簇的荧光增强研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=毛芳芳&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 毛芳芳</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=吴子华&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,吴子华</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=梁凤&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,梁凤</a> <span> <a href="/journal-cn-9122/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 广东化工 </a> </span> <span> . 2019</span><span>,第004期</span> </span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/academic-journal-cn_journal-clinical-pediatrics_thesis/0201235597072.html">血清IL-17A、IL-18、SCD25(IL-2R)早期诊断川崎病研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=宋思瑞&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 宋思瑞</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=朱丹颖&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,朱丹颖</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=陈丽琴&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,陈丽琴</a> <span> <a href="/journal-cn-6174/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 临床儿科杂志 </a> </span> <span> . 2018</span><span>,第005期</span> </span> </div> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-2480_thesis/02022496485.html">深圳市18～25岁抗-HBc阳性合格献血者隐匿性乙肝病毒感染的血清学和分子生物学特性分析</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=YE Xianlin&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . YE Xianlin</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=叶贤林&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,叶贤林</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=DU Peng&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,DU Peng</a> <span> <a href="/conference-cn-2480/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 2014中国输血协会第七届输血大会 </a> <span> <span> . 2014</span> </span> </div> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020312663348.html">杂原子掺杂的[Au25(PR3)10(SR)5Cl2]2+、Au25(SR)18-和Ag25(SR)18-团簇的理论研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=杨伟伟&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 杨伟伟</a> <span> . 2017</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/061203310351.html">一种合成Au<Sub>25</Sub>纳米球的方法及Au<Sub>25</Sub>纳米球</a> <b>[P]</b> . <span> 中国专利： CN106807952B </span> <span> . 2019.05.07</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120109304139.html">一种合成Au<Sub>25</Sub>纳米球的方法及Au<Sub>25</Sub>纳米球</a> <b>[P]</b> . <span> 中国专利： CN106807952A </span> <span> . 2017-06-09</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130444605467.html">(1R, 9S, 12S, 13R, 14S, 17R, 18E, 21S, 23S, 24R, 25S, 27R) -12 - ((1E) -2 - ((1R, 3R, 4S) -4-chloro-3- méthoxycyclohenyl) -17-ethyl-1,14-dihydroxy-23.25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo (22.3.1.04,9) octacos-18-ene-2 , 3,10,16-tetraone or 4 "-epichloro-4" deoxyascomycin; in any form including, where appropriate, its salts and esters</a> <b>[P]</b> . <span> 外国专利：  LU91021I2 </span> <span> . 2003-06-24</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：（1R，9S，12S，13R，14S，17R，18E，21S，23S，24R，25S，27R）-12-（（1E）-2-（（（1R，3R，4S）-4-chloro-3-甲氧基环hen基）-17-乙基-1,14-二羟基-23.25-二甲氧基-13,19,21,27-四甲基-11,28-二恶唑-4-氮杂三环（22.3.1.04,9）octacos-18-ene-2 ，3,10,16-四酮或4“ -epichloro-4”脱氧阿霉素（以适当的形式包括其盐和酯） </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130436446994.html">Cosmetic or dermatological composition, useful as a shampoo, comprises a washing base and selenium disulfide in an aqueous medium, and presenting a rheological profile defined by a relaxation time of 1-18 minutes at 25 degree centigrade</a> <b>[P]</b> . <span> 外国专利：  FR2883740A1 </span> <span> . 2006-10-06</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：用作洗发剂的化妆品或皮肤病学组合物，包含洗涤基料和水性介质中的二硫化硒，并具有由25摄氏度下1-18分钟的松弛时间定义的流变特性 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130436446995.html">Cosmetic or dermatological composition, useful as a shampoo, comprises a washing base and selenium disulfide in an aqueous medium, and presenting a rheological profile defined by a relaxation time of 1-18 minutes at 25 degree centigrade</a> <b>[P]</b> . <span> 外国专利：  FR2883739A1 </span> <span> . 2006-10-06</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：用作洗发剂的化妆品或皮肤病学组合物，包含洗涤基料和水性介质中的二硫化硒，并具有由25摄氏度下1-18分钟的松弛时间定义的流变特性 </span> </p> </li> </ul> </div> </div> </div> <div class="theme cardcommon" style="overflow: auto;display:none"> <h3 class="all_title" id="enpatent55">相关主题</h3> <ul id="subject"> </ul> </div> </div> </div> </div> <div class="right rightcon"> <div 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Time‐dependent density‐functional study of the photoabsorption spectrum of Au 2525 (SC 22 H 44 C 66 H 55 ) 1818 anion: Validation of the computational protocol

摘要

Time‐dependent density‐functional study of the photoabsorption spectrum of Au ₂₅25 (SC ₂2 H ₄4 C ₆6 H ₅5 ) ₁₈18 anion: Validation of the computational protocol