Small binary iron‐carbon clusters with persistent high magnetic moments. A theoretical characterization

Limon Patricio; Miralrio Alan; Castro Miguel

摘要

Abstract > Characterization of the structural and electronic properties of binary iron‐carbon clusters composed by six iron atoms and with up to nine carbon atoms was carried out with density functional theory calculations. Neutral, cations (q?=?+1), and anions (q?=??1), some of them experimentally detected, were studied. The formation of dimers and trimers of carbon atoms over the iron surface were preferred. Moreover, some large carbon chains, with up to five atoms, were determined. High spin states emerged for the ground states, with multiplicities above 16, for all clusters independently of the number of carbon atoms attached to the iron core. All neutral clusters were stable because fragmentation (into carbon chains), dissociation (of a single carbon atom), and detachment of all carbons need high amounts of energy. Reactive species were defined by small HOMO‐LUMO gaps. Charge transfer, to the carbon atoms, increased as the carbon content increased, producing, for some cases, an even‐odd behavior for the magnetic moment of the Fe <sub>6</sub> C <sub>n</sub> particles. </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</标题> >二元铁 - 碳簇的结构和电子性质的表征，由六个铁原子组成通过密度函数理论计算进行了最多9个碳原子。中性，阳离子（Q？=？+ 1），以及阴离子（q？= ?? 1），其中一些实验检测到。优选在铁表面上形成碳原子的二聚体和三聚体。此外，确定了多达五个原子的一些大碳链。对于地面状态的高旋转状态，具有超过16的多个，对于所有簇，独立于连接到铁芯的碳原子数。所有中性簇都稳定，因为碎片（进入碳链），解离（单碳原子）和所有碳的分离需要大量的能量。反应性物种由小同质灯泡间隙定义。随着碳含量的增加而增加，碳原子增加，产生，产生Fe <sub> 6 </ sub> c <sub> n </ sub>磁矩的均匀行为增加粒子。 </ 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>2019年第14期</span><b style="margin: 0 2px;">|</b><span>共14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=Limon Patricio&option=202" target="_blank" rel="nofollow">Limon Patricio;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Miralrio Alan&option=202" target="_blank" rel="nofollow">Miralrio Alan;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Castro Miguel&option=202" target="_blank" rel="nofollow">Castro Miguel;</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>Departamento de Física y Química Teórica Facultad de QuímicaUniversidad Nacional Autónoma de MéxicoCd de México Mexico;</p> <p>Departamento de Física y Química Teórica Facultad de QuímicaUniversidad Nacional Autónoma de MéxicoCd de México Mexico;</p> <p>Departamento de Física y Química Teórica Facultad de QuímicaUniversidad Nacional Autónoma de MéxicoCd de México Mexico;</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=binary clusters&option=203" rel="nofollow">binary clusters;</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=electronic structure&option=203" rel="nofollow">electronic structure;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=iron‐carbon&option=203" rel="nofollow">iron‐carbon;</a> </p> <div class="translation"> 机译：二进制簇;密度泛函理论;电子结构;铁 - 碳; </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/0704019755414.html">Small binary iron‐carbon clusters with persistent high magnetic moments. 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<span> . 1987</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020313792258.html">FeV二元合金团簇结构和磁性质的理论研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=单茹&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 单茹</a> <span> . 2018</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/061204923884.html">高碳二元酯加氢制备高碳二元醇用催化剂</a> <b>[P]</b> . <span> 中国专利： CN109663592B </span> <span> . 2022.02.22</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120100405184.html">高碳二元酯加氢制备高碳二元醇用催化剂</a> <b>[P]</b> . <span> 中国专利： CN109663592A </span> <span> . 2019-04-23</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130421774777.html">Test system for testing magnetic characterization of semiconductor component e.g. Hall sensor, has an arrangement for creating magnetic field, comprising a coil with iron core and calibrated magnetic field sensor attached to iron core</a> <b>[P]</b> . <span> 外国专利：  DE102010033705A1 </span> <span> . 2012-02-09</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：用于测试半导体元件的磁特性的测试系统霍尔传感器，具有产生磁场的装置，包括带铁芯的线圈和连接到铁芯的校准磁场传感器 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130433971168.html">Structure, e.g. thin film, characterization device, has signal processing unit for determining characterization value associated to thickness and propagation speed of radiation in structure for characteristic wavelength of theoretical model</a> <b>[P]</b> . <span> 外国专利：  FR2887334A1 </span> <span> . 2006-12-22</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：结构，例如薄膜，表征装置，具有信号处理单元，用于确定与理论模型的特征波长的结构中与辐射的厚度和传播速度相关的表征值 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130424794003.html">Biocompatible magnetic nano-clusters containing iron oxide respectively iron oxide - boron with primary use in magnetic drug targeting and boron neutron capture therapy</a> <b>[P]</b> . <span> 外国专利：  EP2277544A1 </span> <span> . 2011-01-26</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：包含氧化铁或氧化铁-硼的生物相容性磁性纳米团簇，主要用于磁性药物靶向和硼中子俘获治疗 </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 class="details_img cardcommon clearfix" 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