The density functional study of the stabilities,bond characters,static linear polarisabilities,and aromaticities of the 'in-out' isomerism Hn-60@CnH60(n = 70,72,74)

• 来源期刊: 中国物理B（英文版）
• 关键词: CnHn C70H70 C72H72 density functional
• 年，卷（期）: 2010,（11）
• 页码范围: 372-375
• 页数: 4页
• 语种: 英文

摘要

This paper uses the density functional theory to analyse the stabilities,bond characters,static linear polarisabilities,and aromaticities of the 'in-out' isomerism Hn-60@CnH60(n=70,72,74).The binding energies,C-H bond energies,and encrgy gaps explore that the 'in-out' isometric perhydrogenation of Cn(n = 70,72,74)can remarkably improve the stabilities.The static linear polarisabilies of Hn-60@CnH60(n=70,72,74)are indeed relative to their shapes,while they show almost nonaromatic character.This study can suggest that the 'in-out' isometric perhydrogenation of fullerenes could lead to the invention of entirely novel potential hydrogen storage nanomaterials.