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Mg ₃3 F ₇7 : A superhalogen with potential for new nanomaterials design

机译：Mg _{3 3 f _{7 7：一种具有新的纳米材料设计潜力的过卤素}}

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Abstract > The stability of the Mg <sub>3</sub> F <sub>7</sub> cluster and its ability to ionize nanoparticles has been investigated theoretically. At the CCSD(T) level of theory, the Mg <sub>3</sub> F <sub>7</sub> cluster has been confirmed to be superhalogen due to its high adiabatic electron affinity (7.9 eV). The corresponding daughter anionic species (Mg <sub>3</sub> F <sub>7</sub> ? ) displays a highly symmetric (C <sub>3v</sub> ) umbrella‐like structure and magic cluster stability. The extra electron of the Mg <sub>3</sub> F <sub>7</sub> ? anion aggregates on the terminal fluorine ligands with non‐negligible distribution occurring on the bridging F units too. These two properties lower both the kinetic and potential energies of the extra electron respectively and thus lead to large electron binding energy. When interacting with the fullerene nanoparticle (C <sub>60</sub> ), the radical neutral Mg <sub>3</sub> F <sub>7</sub> superhalogen captures an electron and forms stable and strongly bound “binary salts” consisted of Mg <sub>3</sub> F <sub>7</sub> ? anion and C <sub>60</sub> ?+ radical cation. Thus, Mg <sub>3</sub> F <sub>7</sub> can be used as an effective oxidizing agent to construct new ionized nanomaterials. </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> > Mg <sub> 3 </ sub> f <sub> 7 < / sub>簇和其电离纳米颗粒的能力在理论上已经研究过。在理论的CCSD（T）水平下，由于其高绝热电子亲和力（7.9eV），已经证实了Mg <Sub> 3 </ sub> F <sub> 7 </ sub>群体是过卤素。相应的子阴离子物种（Mg <sub> 3 </ sub> f <sub> 7 </ sub> Δ</ sup>）显示高度对称（c <sub> 3v </ sub>）umbrella-像结构和魔法集群稳定性。 Mg <sub> 3 </ sub> f <sub> 7 </ sub> α</ sup>阴离子聚集在桥接f单元上的不可忽略的分布上的末端氟配体上。这两个性质分别降低了额外电子的动力学和电位能量，从而导致大的电子结合能量。当与富勒烯纳米颗粒相互作用时（C <sub> 60 </ sub>），自由基中性Mg <sub> 3 </ sub> f <sub> 7 </ sub>超卤素率捕获电子并形成稳定且强烈的结合“二元盐“由mg <sub> 3 </ sub> f <sub> 7 </ sub> αsα</ sup>阴离子和c <sub> 60 </ sub> </ sup >激进的阳离子。因此，Mg <sub> 3 </ sub> f <sub> 7 </ sub>可用作有效的氧化剂以构建新的电离纳米材料。 </ 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21期</span><b style="margin: 0 2px;">|</b><span>共15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=Sikorska Celina&option=202" target="_blank" rel="nofollow">Sikorska Celina;</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>Laboratory of Molecular Modeling Department of Theoretical Chemistry Faculty of ChemistryUniversity of GdanskGdansk Poland;</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=magnesium fluorides&option=203" rel="nofollow">magnesium fluorides;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=polynuclear anions&option=203" rel="nofollow">polynuclear anions;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=spin density distribution&option=203" rel="nofollow">spin density distribution;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=theoretical nanoscience&option=203" rel="nofollow">theoretical nanoscience;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=vertical electron detachment energy&option=203" rel="nofollow">vertical electron detachment energy;</a> </p> <div class="translation"> 机译：氟化镁;多核阴离子;旋转密度分布;理论纳米科学;垂直电子脱离能量; 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Mg 33 F 77 : A superhalogen with potential for new nanomaterials design

摘要

Mg ₃3 F ₇7 : A superhalogen with potential for new nanomaterials design