CN bond orientation in metal carbonitride endofullerenes:A density functional theory study

doi:10.1088/1674-1056/26/12/123102

Abstract

The geometric and electronic structures of scandium carbonitride endofullerene Sc₃CN@C_2n (2n=68, 78, 80, 82, and 84) and Sc(Y)NC@C₇₆ have been systematically investigated to identify the preferred position of internal C and N atoms by density functional theory (DFT) calculations combined with statistical mechanics treatments. The CN bond orientation can generally be inferred from the molecule stability and electronic configuration. It is found that Sc₃CN@C_2n molecules have the most stable structure with C atom locating at the center of Sc₃CN cluster. The CN bond has trivalent form of[CN]^3- and connects with adjacent three Sc atoms tightly. However, in Sc(Y)NC@C₇₆ with[NC]^-, the N atom always resides in the center of the whole molecule. In addition, the stability of Sc₃CN@C_2n has been further compared in terms of the organization of the corresponding molecular energy level. The structural differences between Sc₃CN@C_2n and Sc₃NC@C_2n are highlighted by their respected infrared spectra.

Keywords: geometric and electronic structures metal carbonitride endofullerenes theoretical calculations CN bond orientation

Received: 02 August 2017
Revised: 25 September 2017
Accepted manuscript online:

PACS:	31.15.E-
	36.20.Kd	(Electronic structure and spectra)
	36.40.Mr	(Spectroscopy and geometrical structure of clusters)
	68.55.ap	(Fullerenes)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 21503208, 61604104, and 51002102), the Natural Science Foundation of Shanxi Province, China (Grant Nos. 2015011034, 201601D202034, and 201601D202029), and the Natural Science Foundation Project of Chongqing Science and Technology Commission, China (Grant No. cstc2014jcyjA00032).

Corresponding Authors: Zhu-Xia Zhang, Zhu-Xia Zhang
E-mail: zhangzhuxia@tyut.edu.cn;pcui@ustc.edu.cn

Cite this article:

Zhu-Xia Zhang(张竹霞), Yong Zhang(张勇), Wen-Hua Xue(薛文华), Wei Jia(贾伟), Cai-Li Zhang(张彩丽), Chun-Xia Li(李春霞), Peng Cui(崔鹏) CN bond orientation in metal carbonitride endofullerenes:A density functional theory study 2017 Chin. Phys. B 26 123102

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CN bond orientation in metal carbonitride endofullerenes:A density functional theory study

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