Electronic structure calculation of vanadium‐and scandium‐based endohedral fullerenes VSc        <sub >2</sub>2        N@C        <sub >          2          n        </sub>          2          <i >nn                (2        <i >nn        = 70, 76, 78, 80)

Bhusal Shusil; Baruah Tunna; Yamamoto Yoh; Zope Rajendra R.

摘要

Abstract > We present candidate structures for the most stable isomers for the VSc <sub>2</sub> N@C <sub>70</sub> , VSc <sub>2</sub> N@C <sub>76</sub> , VSc <sub>2</sub> N@C <sub>78</sub> , and VSc <sub>2</sub> N@C <sub>80</sub> using a systematic procedure that involves all possible isomers of the host fullerene cages. Subsequently, a detailed investigation of structural and electronic properties of the lowest energy isomers is performed using density functional theory in combination with large polarized Gaussian basis sets. The search correctly identifies the experimentally observed VSc <sub>2</sub> N@C <sub>80</sub> isomer as the most stable structure. The structural analysis shows that only VSc <sub>2</sub> N@C <sub>70</sub> has a non‐IPR cage among the four endohedral fullerenes. Respectively, VSc <sub>2</sub> N@C <sub>70</sub> and VSc <sub>2</sub> N@C <sub>76</sub> have nearly degenerate spin states with total spin S = 0 and S = 1. All the lowest energy cages are energetically stable and show significant electron accepting capacity comparable to C <sub>60</sub> . </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> >我们为VSC <SUB> 2 <sub的最稳定的异构体提供候选结构> n @ c <sub> 70 </ sub>，Vsc <sub> 2 </ sub> n @ c <sub> 76 </ sub>，vsc <sub> 2 </ sub> n @ c <sub> 78使用系统的程序，使用涉及宿主富勒烯笼的所有可能的异构体的系统程序，和vsc <sub> 2 </ sum> n @ c <sub> 80 </ sub>。随后，使用密度泛函理论与大极化高斯基础集合的组合进行了对最低能量异构体的结构和电子性质的详细研究。搜索正确地识别实验观察到的VSC <sub> 2 </ sub> n @ c <sub> 80 </ sub>异构体作为最稳定的结构。结构分析表明，仅VSC <Sub> 2 </ sub> N @ C <sub> 70 </ sub>在四个腹皮富勒烯中具有非IPR笼。分别，Vsc <sub> 2 </ sub> n @ c <sub> 70 </ sub>和vsc <sub> 2 </ sub> n @ c <sub> 76 </ sub>与总共有几乎简并旋转状态旋转 s </ i> = 0和 s </ i> = 1.所有最低能量笼都能稳定稳定，并显示出与C <SUB> 60 </ sub的显着电子接受容量。 </ 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24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=Bhusal Shusil&option=202" target="_blank" rel="nofollow">Bhusal Shusil;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Baruah Tunna&option=202" target="_blank" rel="nofollow">Baruah Tunna;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Yamamoto Yoh&option=202" target="_blank" rel="nofollow">Yamamoto Yoh;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Zope Rajendra R.&option=202" target="_blank" rel="nofollow">Zope Rajendra R.;</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 PhysicsUniversity of Texas at El PasoEl Paso Texas;</p> <p>Department of PhysicsUniversity of Texas at El PasoEl Paso Texas;</p> <p>Department of PhysicsUniversity of Texas at El PasoEl Paso Texas;</p> <p>Department of PhysicsUniversity of Texas at El PasoEl Paso Texas;</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=degenerate spin states&option=203" rel="nofollow">degenerate spin states;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=quasiparticle gap&option=203" rel="nofollow">quasiparticle gap;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=magnetic spin moment&option=203" rel="nofollow">magnetic spin moment;</a> </p> <div class="translation"> 机译：退化旋转状态;Quasiparticle Gap;磁旋转时刻; 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Electronic structure calculation of vanadium‐and scandium‐based endohedral fullerenes VSc 22 N@C 2 n 2 nn (2 nn = 70, 76, 78, 80)

摘要

Electronic structure calculation of vanadium‐and scandium‐based endohedral fullerenes VSc ₂2 N@C _{2 n} 2 nn (2 nn = 70, 76, 78, 80)