DFT Studies on Structure and Properties of Metallofullerene Y＠C36

Chem. J. Chinese Universities

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DFT Studies on Structure and Properties of Metallofullerene Y＠C₃₆

JIA Hu-Sheng, WANG Li-Ping, HAN Pei-De, LIU Xu-Guang, XU Bing-She

College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China

Received:2005-09-06 Revised:1900-01-01 Online:2006-10-10 Published:2006-10-10
Contact: XU Bing-She

Abstract

Abstract: The geometries of C₃₆(D_6h symmetry) and its endohedral metal derivative Y＠C₃₆ were optimized at the GGA/PW91 level by using DFT approach. The energy and stability of Y＠C₃₆ were discussed according to the different positions of the dopant in the cage. Also some properties of optimized C₃₆ and Y＠C₃₆ were computed, such as energy level, density of states, optical properties, and so on, in order to investigate the influence of the doped Y atom on the structure and property of the cage. Results show that Y＠C₃₆ are most stable when Y is on the centre and Y＠C₃₆ is more stable than C₃₆. The dope of Y narrows the band gap of C₃₆ and improves the conductivity and chemical reactivity. And the dope blue-shifts the position of absorption peak and reduces absorption strength.

Key words: C₃₆, Y@C₃₆, DFT, Electronic structure

CLC Number:

O641

TrendMD:

JIA Hu-Sheng, WANG Li-Ping, HAN Pei-De, LIU Xu-Guang, XU Bing-She. DFT Studies on Structure and Properties of Metallofullerene Y＠C₃₆[J]. Chem. J. Chinese Universities, doi: .

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DFT Studies on Structure and Properties of Metallofullerene Y＠C₃₆

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