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Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first‐principles calculations

机译：电子束照射下Ag纳米颗粒的形成：从第一原理计算的原子起源

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Abstract > The formation of Ag nanoparticles is currently a topic subject to a great deal of research because they are excellent materials with many technological applications. Recently, the formation of Ag nanoparticles on α‐Ag <sub>2</sub> WO <sub>4</sub> semiconductors induced by electron irradiation has been reported, but the mechanism underlying the transformations remains elusive. The aim of this article is to describe the mechanisms of electron beam irradiation on α‐Ag <sub>2</sub> WO <sub>4</sub> and its transformation to form Ag nanoparticles in vacuum conditions. To this end, a combined study involving experiments and multiscale computational approaches (density functional theory calculations and molecular dynamics simulations) is presented. With the increasing interplay between experimental and computational approaches at multiple length scales, we will also discuss how these combined data can be used to provide a deep insight into the rationalization of electron beam‐induced transformations. This phenomenon is likely to be promoted by electron charge redistribution in these materials due to electronic excitations combined with the formation of silver vacancies under electron beam irradiation. As this mechanism should be relevant to other Ag‐based materials, our results provide pointers for the further development and optimization of electron beam‐mediated engineering of the atomic structure and electronic properties at the atomic resolution. </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> > AG纳米粒子的形成目前是一个大量研究的主题，因为它们是具有许多技术应用的优质材料。最近，已经报道了电子照射诱导的α-Ag <sub> 2 </ sub> WO <sub> 4 </ sub>半导体上的Ag纳米颗粒的形成，但转化的机制仍然难以捉摸。本文的目的是描述α-Ag <sub> 2 </ sub> wo <sub> 4 </ sub>的电子束照射机制及其转化，以在真空条件下形成Ag纳米颗粒。为此，提出了涉及实验和多尺度计算方法（密度函数理论计算和分子动力学模拟）的组合研究。随着在多个长度尺度的实验和计算方法之间的相互作用增加，我们还将讨论这些组合数据如何用于提供深入了解电子束引起的变换的合理化。由于电子激发与电子束照射下的银色空位的形成，这些材料中的电子电荷再分布可能通过电子电荷再分布来促进这种现象。由于这种机制应与其他基于AG的材料相关，我们的结果为电子束介导的原子结构和电子性质的进一步开发和优化提供了指针。 </ 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9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=Andrés Juan&option=202" target="_blank" rel="nofollow">Andrés Juan;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Gouveia Amanda Fernandes&option=202" target="_blank" rel="nofollow">Gouveia Amanda Fernandes;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Gracia Lourdes&option=202" target="_blank" rel="nofollow">Gracia Lourdes;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Longo Elson&option=202" target="_blank" rel="nofollow">Longo Elson;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Manzeppi Faccin Giovani&option=202" target="_blank" rel="nofollow">Manzeppi Faccin Giovani;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=da Silva Edison Zacarias&option=202" target="_blank" rel="nofollow">da Silva Edison Zacarias;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pereira Douglas Henrique&option=202" target="_blank" rel="nofollow">Pereira Douglas Henrique;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=San‐Miguel Miguel Angel&option=202" target="_blank" rel="nofollow">San‐Miguel Miguel Angel;</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>Department of Analytical and Physical ChemistryUniversity Jaume ICastelló 12071 Spain;</p> <p>Department of ChemistryCDMF Federal University of S?o Carlos P.O. Box 676S?o Carlos 13565‐905 Brazil;</p> <p>Department of Physical ChemistryUniversity of ValenciaBurjassot 46100 Spain;</p> <p>Department of ChemistryCDMF Federal University of S?o Carlos P.O. Box 676S?o Carlos 13565‐905 Brazil;</p> <p>Faculdade de Ciências Exatas e Tecnológicas Universidade Federal da Grande Dourados Unidade II CP 533 79804‐970Dourados Mato Grosso do Sul Brazil;</p> <p>Department of Condensed Matter PhysicsInstitute of Physics ‘Gleb Wataghin’ State University of Campinas 13083‐970Campinas S?o Paulo Brazil;</p> <p>Department of Physical ChemistryInstitute of Chemistry State University of Campinas 13083‐970Campinas S?o Paulo Brazil;</p> <p>Department of Physical ChemistryInstitute of Chemistry State University of Campinas 13083‐970Campinas S?o Paulo Brazil;</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=α‐Ag 2 WO 4&option=203" rel="nofollow">α‐Ag 2 WO 4;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ag nanoparticles&option=203" rel="nofollow">Ag nanoparticles;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=electron beam irradiation&option=203" rel="nofollow">electron beam irradiation;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=first‐principles calculations&option=203" rel="nofollow">first‐principles calculations;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=plasmons&option=203" rel="nofollow">plasmons;</a> </p> <div class="translation"> 机译：α-Ag 2 WO 4;Ag纳米颗粒;电子束照射;第一原理计算;等离子体; </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/0704019755787.html">Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first‐principles calculations</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Andrés Juan&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Andrés Juan,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Gouveia Amanda Fernandes&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Gouveia Amanda Fernandes,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Gracia Lourdes&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Gracia Lourdes,</a> <a href="/journal-foreign-21753/" target="_blank" rel="nofollow" class="tuijian_authcolor">International Journal of Quantum Chemistry .</a> <span>2018</span><span>,第9期</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：电子束照射下Ag纳米颗粒的形成：从第一原理计算的原子起源</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704020143076.html">Atomistic origins of Guinier-Preston zone formation and morphology in Al-Cu and Al-Ag alloys from first principles</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Nayak Sanjeev K.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Nayak Sanjeev K.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Hung Cain J.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Hung Cain J.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Hebert Rainer J.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Hebert Rainer J.,</a> <a href="/journal-foreign-28039/" target="_blank" rel="nofollow" class="tuijian_authcolor">Scripta materialia .</a> <span>2019</span><span>,第期</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：来自第一个原则的奥尔 - 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