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首页> 外文期刊>International Journal of Quantum Chemistry >Structural connectivity and formation mechanism of monometallic cluster fullerenes YCN@C n nn ( nn ?=?68–84)
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Structural connectivity and formation mechanism of monometallic cluster fullerenes YCN@C n nn ( nn ?=?68–84)

机译：单金属簇的结构连接和形成机制富勒烯YCN @ C n n n（ n n？=？68 -84）

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Abstract > Excited by the recently experimental reports of monometallic cluster fullerenes, we examined the electronic and geometrical properties of monometallic cluster fullerenes YCN@C <sub> n </sub> with size from C <sub>68</sub> to C <sub>84</sub> by density functional theory and statistical thermodynamic calculations. The calculations demonstrate that the thermodynamically favored isomers of YCN@C <sub> n </sub> are in good agreement with available experimental results. Morphology analysis shows that the lowest‐energy YCN@C <sub> n </sub> species are structurally connected by C <sub>2</sub> insertion/extrusion and Stone–Wales rotation, which can be promoted under high temperature; enthalpy–entropy interplay can change the relative abundances of low‐energy isomers significantly at high temperature. All the results suggest that there is a structural evolution among these metallic cluster fullerenes in discharge condition, and thus, can rationalize their structural diversity in the soot and partly disclose their formation mechanism. The geometrical structures, electronic properties of these endohedral fullerene were discussed in detail. </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”> <title类型=“main”>抽象</ title> >最近实验报告的Monefrumallic集群富勒烯，我们检查了Moneforallic Cluster Fullerenes YCN @ C <Cly的电子和几何特性通过密度泛函理论和统计热力学计算，子> n </ se> </ sub>，尺寸从c <sub> 68 </ sub>到c <sub> 84 </ sub>。计算表明，YCN @ C <sub> N </ sub>的热力学优选的异构体与可用的实验结果很好。形态学分析表明，最低能量YCN @ C <SUB> <I> N </ I> </ sub>物种通过C <SUB> 2 </ SUB>插入/挤出和石威尔士旋转结构地连接，可以在高温下促进;焓熵相互作用可以在高温下显着改变低能量异构体的相对丰度。所有结果表明，这些金属簇富勒烯在排出条件下存在结构演变，因此可以在烟灰中的结构多样性合理化，并部分公开其形成机制。详细讨论了几何结构，这些胚乳富勒烯的电子性质。 </ 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16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=Zhao Wen‐Juan&option=202" target="_blank" rel="nofollow">Zhao Wen‐Juan;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Cao Ai‐Hua&option=202" target="_blank" rel="nofollow">Cao Ai‐Hua;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Tian Jian‐Lei&option=202" target="_blank" rel="nofollow">Tian Jian‐Lei;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Gan Li‐Hua&option=202" target="_blank" rel="nofollow">Gan Li‐Hua;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>School of Chemistry and Chemical EngineeringSouthwest UniversityChongqing 400715 China;</p> <p>School of Chemistry and Chemical EngineeringSouthwest UniversityChongqing 400715 China;</p> <p>School of Chemistry and Chemical EngineeringSouthwest UniversityChongqing 400715 China;</p> <p>School of Chemistry and Chemical EngineeringSouthwest UniversityChongqing 400715 China;</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" title="物理化学（理论化学）、化学物理学">物理化学（理论化学）、化学物理学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=formation mechanism&option=203" rel="nofollow">formation mechanism;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=monometallic cluster fullerenes&option=203" rel="nofollow">monometallic cluster fullerenes;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Stone–Wales rotation&option=203" rel="nofollow">Stone–Wales rotation;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=structural evolution&option=203" rel="nofollow">structural evolution;</a> </p> <div class="translation"> 机译：形成机制;单金属簇富勒烯;石威尔士旋转;结构演变; 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