Correlation of bond metallicity measures to electronegativity for binary oxides

Kang Chol Jun

摘要

Abstract >We have investigated alkali, alkaline‐earth, and rutile binary oxides within density functional theory (DFT) and Bader's atoms‐in‐molecules theory, focusing on properties of bond and ring critical points, and their relations to band gap and Pauling electronegativity. We find linear relations of kinetic energy density, electron density, and the gap divided by kinetic energy density at the bond critical points to the difference of Pauling electronegativities of the cation and oxygen anion. At the ring critical points of rutile compounds, we also find that some bond metallicity measures are linearly related to the difference of electronegativities. This study extends our knowledge about the relations between bond critical points, band gap, and electronegativity, but also shows for the first time a quantitative relation between quantities at the ring critical points and global properties of the compounds. </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”> <标题类型=“main”>摘要</标题> >我们在密度函数理论（DFT）和獾的原子内进行了研究的碱，碱土和金红石二进制氧化物 - 分子理论，重点关注债券和环关键点的性质，以及它们与带隙和鲍鱼电负的关系。我们发现动能密度，电子密度和间隙的线性关系除以粘附临界点的动能密度与阳离子和氧阴离子的龙舌力电气差异的差异。在金红石化合物的突出关键点，我们还发现一些粘合金属度措施与电动致态的差异线性相关。本研究延伸了我们关于债券关键点，带隙和电负性之间的关系的知识，而且还显示了第一次在环关键点和化合物的全局性质之间的数量之间的定量关系。</ p> </摘要> </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11期</span><b style="margin: 0 2px;">|</b><span>共12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=Kang Chol Jun&option=202" target="_blank" rel="nofollow">Kang Chol Jun;</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>The Abdus Salam International Centre for Theoretical Physics Condensed Matter and Statistical Physics Section Strada Costiera 1134151 Trieste 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" 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=Bader analysis&option=203" rel="nofollow">Bader analysis;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=density functional theory&option=203" rel="nofollow">density functional theory;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=kinetic energy density&option=203" rel="nofollow">kinetic energy density;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=oxides&option=203" rel="nofollow">oxides;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pauling electronegativity&option=203" rel="nofollow">Pauling electronegativity;</a> </p> <div class="translation"> 机译：獾分析;密度函数理论;动能密度;氧化物;鲍林电负性; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> <li >中文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704019755671.html">Correlation of bond metallicity measures to electronegativity for binary oxides</a> <b>[J]</b> . <span> 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style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：用于二元和三元合金或固溶体形成羟基接触的薄膜电极，用于形成高质量的基于GaN的光学器件的P型热薄膜，并提供了一种使镁-碳键合断裂的方法和增加断裂的方法周围的GaN表面 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130420783070.html">Binary Metallic Alloys for Electro Oxidation in Alkaline Media and Method of Making Same</a> <b>[P]</b> . <span> 外国专利：  US2013105333A1 </span> <span> . 2013-05-02</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：碱性介质中用于电氧化的二元金属合金及其制备方法 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130422551200.html">BINARY METALLIC ALLOYS FOR ELECTRO OXIDATION IN ALKALINE MEDIA AND METHOD OF MAKING SAME</a> <b>[P]</b> . <span> 外国专利：  WO2012006458A2 </span> <span> . 2012-01-12</span> </div> <p class="zwjiyix 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