First‐principles study of vibrational properties of TiSiO        <sub >4</sub>4        clusters

Majid Abdul; Batool Amber; Khan Salah Ud‐Din; Haider Sajjad

摘要

Abstract > First‐principles calculations were performed to investigate the vibrational properties of monomers and dimers of titania, silica, and titania‐silica hybrid clusters. Density functional theory‐based formulism was employed to optimize the geometry at the B3LYP level and calculate the infrared and Raman spectra of the clusters by using the GGA‐PBE exchange‐correlation functional. It was found that the vibrational spectra of Ti <sub>2</sub> O <sub>4</sub> , Si <sub>2</sub> O <sub>4</sub> , and TiSiO <sub>4</sub> hybrid clusters provide fingerprint information about structures and structural transitions during the formation of cluster structures. In the case of Si <sub>2</sub> O <sub>4</sub> the mode at 410?cm ?1 exhibited the largest vibration of Si atoms, whereas in the case of Ti <sub>2</sub> O <sub>4</sub> the mode at 442?cm ?1 exhibited the largest vibration of Ti atoms. The hybrid cluster TiSiO <sub>4</sub> was structured using two different methods to explore the effects of starting geometry on the structures and vibrational modes of the clusters. The structural properties of the clusters remained unchanged but vibrational modes were found to be different. It is found that Si shows notable vibrations, but the metal atom Ti merely shows any vibration in the case of TiSiO <sub>4</sub> hybrid clusters. The low and intermediate frequency modes were stiffened, whereas the three highest frequency modes were softened when the starting geometry of the hybrid clusters was changed from Si <sub>2</sub> O <sub>4</sub> to Ti <sub>2</sub> O <sub>4</sub> </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> >首先进行的原则计算，以研究二氧化硅单体和二氧化硅二聚体的振动性质和二氧化钛 - 二氧化硅杂交簇。采用密度泛函理论的配方性来优化B3LYP水平的几何形状，并通过使用GGA-PBE交换相关功能计算簇的红外和拉曼光谱。发现Ti <sub> 2 </ sub> O <sub> 4 </ sub>，Si <sub> 2 </ sub> O <sub> 4 </ sub>的振动光谱和tisio <sub > 4 </ sub>混合群集提供关于集群结构的结构和结构转变的指纹信息。在Si <sub> 2 </ sub> O <sub> 4 </ sub>在410Ω·cm Δ1</ sup>的情况下，表现出Si原子的最大振动，而在此情况下Ti <sub> 2 </ sub> O <sub> 4 </ sub>在442Ω·cm Δ1</ sup>的模式表现出Ti原子的最大振动。使用两种不同的方法来构造混合簇TISIO <SUB> 4 </ SUB>以探索起始几何形状对簇的结构和振动模式的影响。簇的结构特性保持不变，但发现振动模式不同。发现Si显示出显着的振动，但金属原子Ti仅在Tisio <Sub> 4 </ sub>混合簇的情况下显示任何振动。当杂交簇的起始几何形状从Si <sub> 2 </ sub>转到ti <sub变为Ti <sub时，较低和中频模式加强了较低的频率模式。 > 2 </ sub> O <sub> 4 </ sub> </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=Majid Abdul&option=202" target="_blank" rel="nofollow">Majid Abdul;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Batool Amber&option=202" target="_blank" rel="nofollow">Batool Amber;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Khan Salah Ud‐Din&option=202" target="_blank" rel="nofollow">Khan Salah Ud‐Din;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Haider Sajjad&option=202" target="_blank" rel="nofollow">Haider Sajjad;</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 GujratGujrat Pakistan;</p> <p>Department of PhysicsUniversity of GujratGujrat Pakistan;</p> <p>Sustainable Energy Technologies Center College of EngineeringKing Saud UniversityRiyadh Saudi Arabia;</p> <p>Department of Chemical Engineering College of EngineeringKing Saud UniversityRiyadh Saudi Arabia;</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=clusters&option=203" rel="nofollow">clusters;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Raman and infrared spectra&option=203" rel="nofollow">Raman and infrared spectra;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=silica&option=203" rel="nofollow">silica;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=titania&option=203" rel="nofollow">titania;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=vibrational modes&option=203" rel="nofollow">vibrational modes;</a> </p> <div class="translation"> 机译：簇;拉曼和红外光谱;二氧化硅;二氧化钛;振动模式; 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First‐principles study of vibrational properties of TiSiO 44 clusters

摘要

First‐principles study of vibrational properties of TiSiO ₄4 clusters