Structural and electronic properties of borane-modified C20 fullerenes: A density functional theory study

被引：0
作者：
Yu, Shu-Yuan [1 ]
Yue, Meng-Tian [2 ]
Zhang, Cheng-Gen [1 ,3 ]
Cao, Zengji [1 ]
机构：
[1] Department of Chemistry and Material Science, Langfang Teachers University, Langfang
[2] Management Office of Scientific Research, Langfang Teachers University, Langfang
[3] College of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences, P.O. Box 4588, Beijing
来源：
Journal of Computational and Theoretical Nanoscience | 2015年 / 12卷 / 11期
关键词：
Borane-modified fullerenes; Density functional theory; Electronic properties; Energetic stability;
D O I：
10.1166/jctn.2015.4390
中图分类号：
学科分类号：
摘要：
A series of borane-modified C20 fullerenes were designed using density functional theory in order to study their structures and electronic properties. Borane modification was shown to increase the negative charge on the C20 fullerene cage structure. The HOMO-LUMO gaps of the borane-modified C20 fullerenes were found to be larger than those of the unmodified C20 fullerene, which indicates that the borane-modified derivatives have increased energetic stability. The infrared spectra of the borane-modified C20 fullerenes were also predicted. © 2015 American Scientific Publishers.
引用
收藏
页码：4494 / 4498
页数：4
相关论文
共 45 条
[1]  
Kroto H.W., Heath J.R., O'Brien S.C., Curl R.F., Smalley R.E., Nature, 318, (1985)
[2]  
Prato M., J. Mater. Chem., 7, (1997)
[3]  
Babu S.S., Mohwald H., Nakanishi T., Chem. Soc. Rev., 39, (2010)
[4]  
Yan W.B., Seifermann S.M., Pierrat P., Brase S., Org. Biomol. Chem., 13, (2015)
[5]  
Tian W.Q., Chen D.L., Cui Y.H., Feng J.K., J. Comput. Theor. Nanosci., 10, (2013)
[6]  
Sun Q., Jena P., Wang Q., Marquez M., J. Am. Chem. Soc., 128, (2006)
[7]  
Yue X., Zhao J., Hao C., Ren W., Qiu J., J. Comput. Theor. Nanosci., 5, (2008)
[8]  
Sigwalt D., Holler M., Nierengarten J.F., Tetrahedron Lett., 54, (2013)
[9]  
Hormann F., Donaubauer W., Hampel F., Hirsch A., Chem.-Eur. J., 18, (2012)
[10]  
Matsubara M., Massobrio C., J. Chem. Phys., 122, (2005)
12345