The thermodynamic properties of fullerene hydrides C60H2n

被引：4
作者：
Karpushenkava, L. S. [1 ]
Kabo, G. Ya. [1 ]
机构：
[1] Belarusian State Univ, Minsk 220080, BELARUS
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 82卷 / 07期
关键词：
Heat Capacity; Fullerene; Hydride; Thermodynamic Property; Adamantane;
D O I：
10.1134/S0036024408070200
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The equilibrium geometric parameters and normal vibration frequencies of the C60H2, C60H18, and C60H60 molecules were determined using density functional theory at the B3LYP/6-31G* level. The results were used to calculate the thermodynamic properties of the substances in the ideal gas state. The heat capacity of crystalline hydrofullerenes was modeled and the enthalpies of their sublimation estimated. The thermodynamic parameters of the hydrogenation of fullerene C-60 were analyzed.
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页码：1170 / 1174
页数：5
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