单金属富勒烯M@C66(M=Ca,Sr,Ba)结构、稳定性及谱学的第一性原理计算研究  

Structures,stabilities and spectra of endohedral mono-metallofullerenes M@C66(M=Ca,Sr,Ba):A first-principles study

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作  者:崔鹏 张竹霞[3] Sharman Edward 江俊 Cui Peng;Zhang Zhuxia;Sharman Edward;Jiang Jun(School of Information,Guizhou University of Finance and Economics,Guiyang 550025,China;Department of Chemistry and Materials Science,University of Science and Technology of China,Hefei 230026,China;College of Aeronautics and Astronautics,Taiyuan University of Technology,Taiyuan 030024,China;Department of Neurology,University of California,Irvine,California 92697,USA)

机构地区:[1]贵州财经大学信息学院,贵州贵阳550025 [2]中国科学技术大学化学与材料科学学院,安徽合肥230026 [3]太原理工大学航空航天学院,山西太原030024 [4]加州大学欧文分校神经学系,加利福尼亚州尔湾市92697,美国

出  处:《中国科学技术大学学报》2020年第11期1419-1430,共12页JUSTC

基  金:the National Natural Science Foundation of China(21963004);Plan Project for Guizhou Provincial Science and Technology(QKH-Basic[2018]1022).

摘  要:由于产量非常低,许多内嵌金属富勒烯(EMF)的结构尚不清楚,特别是碳笼碳数在70以下的单金属富勒烯.通过密度泛函理论(DFT)对内嵌碱土金属的单金属富勒烯M@C66(M=Ca,Sr和Ba)进行了理论计算研究.能量计算和统计热力学分析表明,在所考虑的众多C66富勒烯异构体中,内嵌Ca、Sr和Ba后,碳笼C2v(4348)-C66能量最低,但在高温情况下,另外一种碳笼C2(4466)-C66也有较高的分布.这两类金属富勒烯M@C2v(4348)-C66和M@C2(4466)-C66的HOMO-LUMO间隙较大,且都具有较强的局部芳香性,可能在将来的实验中被发现.此外,还计算了这两类金属富勒烯的近红外可见光吸收谱、红外谱、拉曼谱以及13C核磁共振谱,以协助将来的实验表征.Structures of many endohedral metallofullerenes(EMF)are still unknown because of their very low production yield,especially for endohedral mono-metallofullerenes below C70.In the present work,we investigated the alkaline earth metal encapsulated mono-metallofullerenes M@C66(M=Ca,Sr,Ba)theoretically,compounds which have been detected only in mass spectra.The first-principles calculations and statistical thermodynamic analysis indicate that among the C66 isomers considered,the cage C2v(4348)-C66 should be the most likely structure for M@C66,M=Ca,Sr,Ba.These compounds may adopt another cage structure,C2(4466)-C66,at high temperatures.Both M@C2v(4384)-C66 and M@C2(4466)-C66 possess relatively large HOMO-LUMO gaps,and the former also possesses high local aromaticity.Thus it is predicted that M@C2v(4348)-C66—especially Ca@C2v(4348)-C66—could be isolable in future experiments.Moreover,simulated Vis-NIR,IR,Raman and 13C NMR spectra are provided for assisting future experimental characterizations.

关 键 词:金属富勒烯 并五元环 理论计算 

分 类 号:O641[理学—物理化学]

 

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