T. N. Gribanova, R. M. Minyaev, V. I. Minkin, “Structure and stability of the C-doped boron fullerenes B60C12 and B80C12 with quasi-planar pentacoordinated cage carbon atoms: a quantum-chemical study”, Mendeleev Commun., 2016, Volume 26, Issue 6,Pages 485

This article is cited in 7 papers

Communications

Structure and stability of the C-doped boron fullerenes B₆₀C₁₂ and B₈₀C₁₂ with quasi-planar pentacoordinated cage carbon atoms: a quantum-chemical study

T. N. Gribanova, R. M. Minyaev, V. I. Minkin

Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation

Abstract: The novel stable C-doped boron fullerenes B₆₀C₁₂ and B₈₀C₁₂ with quasi-planar pentacoordinated cage carbon atoms have been computationally designed using DFT B3LYP/6-311+G(d,p) and M06/6-311+G(d,p) methods.

Language: English

DOI: 10.1016/j.mencom.2016.11.008

	*Supplementary materials:*
		Supplementary_data_1.pdf	223.6 Kb