Electronic structure of octagonal boron nitride nanotubes

机译：八角形氮化硼纳米管的电子结构

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Abstract >The effect of an octagonal lattice configuration on a boron nitride nanotube is explored using first principle calculations. Calculations show that the formational energy of an octagonal boron nitride nanotube (o‐BNNT) is an exothermic reaction. Boron and nitrogen atoms within an o‐BNNT have an average of 2.88 electrons and 9.09 electrons, respectively, indicating ionic‐like bonding. In addition, the electronic structure of the octagonal boron nitride nanotube shows semiconductive properties, while h‐BNNT is reported to be an insulator. Additional o‐BNNTs with varying diameters are calculated where the results suggest that the diameter has an effect on the binding energy and bandgap of the o‐BNNT. The defect sites of the o‐BNNT are reactive against hydrogen where a boron defect is particularly reactive. Thus, this work suggests that physical and chemical properties of a boron nitride nanotube can be tailored and tuned by controlling the lattice configuration of the nanotube. </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”>抽象</标题> >使用第一原理计算探索了八角晶格配置对氮化硼纳米管的影响。计算表明，八边形氮化硼纳米管（O-BNNT）的形成能量是放热反应。 O-BNNT内的硼和氮原子分别具有2.88个电子和9.09个电子，表示离子状粘合。另外，八边形氮化硼纳米管的电子结构显示半导电性能，而H-BNNT据报道是绝缘体。计算具有不同直径的附加O-BNNT，在结果表明该直径对O-BNNT的结合能和带隙具有影响。 O-BNNT的缺陷位点对氢气具有反应性，其中硼缺陷特别是反应性。因此，该工作表明，通过控制纳米管的晶格构型，可以根据氮化硼纳米管的物理和化学性质来定制和调整。</ 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7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=Takahashi Lauren&option=202" target="_blank" rel="nofollow">Takahashi Lauren;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Nakagawa Tessui&option=202" target="_blank" rel="nofollow">Nakagawa Tessui;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Takahashi Keisuke&option=202" target="_blank" rel="nofollow">Takahashi Keisuke;</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>Freelance Researcher Central WardSapporo 064 Japan;</p> <p>Faculty of ScienceUniversity of Ryukyus 1 Senbaru Nishihara‐cho Nakagami‐gunOkinawa 903‐0213 Japan;</p> <p>Center for Materials research by Information Integration (CMI 2 ) National Institute for Materials Science (NIMS) 1‐2‐1 Sengen Tsukuba Ibaraki 305‐0047 Japan;</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=boron nitride nanotube&option=203" rel="nofollow">boron nitride nanotube;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=defect&option=203" rel="nofollow">defect;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=hydrogen adsorption&option=203" rel="nofollow">hydrogen adsorption;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=octagonal boron nitride&option=203" rel="nofollow">octagonal boron nitride;</a> </p> <div class="translation"> 机译：氮化硼纳米管;缺陷;氢吸附;八角形氮化硼; 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