【摘 要】
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This paper uses the density functional theory to analyse the stabilities,bond characters,static linear polarisabilities,and aromaticities of the ’in-out’ isom
【机 构】
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College of Science,Hohai University,Nanjing 210098,China;Department of Applied Physics,Nanjing Unive
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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.
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