Thermal stability of cubane C8H8

被引：49

作者：

Maslov, M. M. ^{[1
]}

Lobanov, D. A. ^{[1
]}

Podlivaev, A. I. ^{[1
]}

Openov, L. A. ^{[1
]}

机构：

[1] Moscow Engn Phys Inst State Univ, Moscow 115409, Russia

来源：

PHYSICS OF THE SOLID STATE | 2009年 / 51卷 / 03期

关键词：

FULLERENE; EQUIPARTITION; METHYLCUBANE; TEMPERATURE; PYROLYSIS; CHEMISTRY; DYNAMICS;

D O I：

10.1134/S1063783409030342

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The reasons for the anomalously high thermal stability of cubane C8H8 and the mechanisms of its decomposition are studied by numerically simulating the dynamics of this metastable cluster at T = 1050-2000 K using a tight-binding potential. The decomposition activation energy is found from the temperature dependence of the cubane lifetime obtained from the numerical experiment; this energy is fairly high, E (a) = 1.9 +/- 0.1 eV. The decomposition products are, as a rule, either C6H6 and C2H2 molecules or the isomer C8H8 with a lower energy.

引用

页码：645 / 648

页数：4

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