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首页> 外文期刊>International Journal of Quantum Chemistry >Endohedral and exohedral complexes of 1‐benzene with carbon nanotubes and high‐density assembly of multiple benzenes inside of a carbon nanotube
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Endohedral and exohedral complexes of 1‐benzene with carbon nanotubes and high‐density assembly of multiple benzenes inside of a carbon nanotube

机译：1-苯的内胚和Exohedral络合物，用碳纳米管和碳纳米管内的多个苯的高密度组装

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Abstract > The 1‐benzene was put on the inside and surface of various armchair (n, n) (n?= 6‐12, 14) and zigzag (n, 0) (n?= 10‐17, 20) nanotubes of different diameters. The binding structure, binding energy, and effects on binding energy were analyzed. All interaction structures and the properties of the assembled complexes were investigated via density functional tight‐binding method. Furthermore, we put multiple benzene molecules (2‐18 benzenes) inside the armchair (10, 10), (9, 9), and (8, 8) carbon nanotubes (CNTs) and found that two types of structures were formed for the endohedral complexes of multiple benzenes‐spiral symmetrical polygon and criss‐crossed types, respectively. The detail of the binding energies and structure properties for (10, 10)/kBen ( k = 1‐6, 18), (9, 9)/kBen ( k = 4, 5, 15), and (8, 8)/kBen ( k = 1‐8) were discussed. Furthermore, the HOMOs and LUMOs of the representative complexes were also studied to illustrate the interactions. This article offers a new assembly method to prepare a high density of benzenes inside of CNTs and offers a method for benzene adsorption by CNT. </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> > 1-苯被放在各种扶手椅的内部和表面上（n，n） （n？= 6-12,14）和锯齿形（n，0）（n≤10-17,20）不同直径的纳米管。分析了结合结构，结合能量和对结合能量的影响。通过密度函数紧密结合方法研究了所有相互作用结构和组装复合物的性质。此外，我们在扶手椅（10,10），（9,9）和（8,8）碳纳米管（CNT）内部将多个苯分子（2-18苯）（2-18苯）放入（9,8）碳纳米管（CNT）内，发现形成了两种类型的结构多元韧性对称多边形和十字交叉类型的胚乳复合物。 （10,10）/ kben（ k / k = 1-6,18），（9,9）/ kben（ k </ i>的细节探讨了4,5,15），和（8,8）/ Kben（ k </ i> = 1-8）。此外，还研究了代表性复合物的HOMOS和LUMOS以说明相互作用。本文提供了一种新的装配方法，用于制备CNT内部的高密度苯，并提供CNT的苯吸附方法。 </ 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15期</span><b style="margin: 0 2px;">|</b><span>共10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=Jiang Yue&option=202" target="_blank" rel="nofollow">Jiang Yue;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Wang Cuihong&option=202" target="_blank" rel="nofollow">Wang Cuihong;</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>School of ScienceTianJin ChengJian UniversityTianjin China;</p> <p>School of ScienceTianJin ChengJian UniversityTianjin China;</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=carbon nanotube&option=203" rel="nofollow">carbon nanotube;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=high density&option=203" rel="nofollow">high density;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=multiple benzenes&option=203" rel="nofollow">multiple benzenes;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=spiral structure&option=203" rel="nofollow">spiral structure;</a> </p> <div class="translation"> 机译：碳纳米管;高密度;多个苯;螺旋结构; </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/0704019755337.html">Endohedral and exohedral complexes of 1‐benzene with carbon nanotubes and high‐density assembly of multiple benzenes 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