Comparative kinetic stability of classical and non-classical fullerenes C46

被引：12

作者：

Openov, Leonid A. ^{[1
]}

Podlivaev, Alexei I. ^{[1
]}

Maslov, Mikhail M. ^{[1
]}

机构：

[1] Natl Res Nucl Univ MEPhI, Moscow 115409, Russia

来源：

PHYSICS LETTERS A | 2012年 / 376卷 / 45期

关键词：

Fullerenes; Non-classical isomer; Molecular dynamics; Kinetic stability; Lifetimes; BINDING MOLECULAR-DYNAMICS; THERMAL-STABILITY; C-60; CARBON; FRAGMENTATION; CLUSTERS; BUCKMINSTERFULLERENE; EQUIPARTITION; TEMPERATURE; ENSEMBLE;

D O I：

10.1016/j.physleta.2012.09.017

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Molecular dynamics is used to study the kinetic stability of a classical fullerene C-46 and its non-classical analog with a square. The lifetimes of both clusters till the moments of their isomerization are directly calculated as functions of temperature. The activation energies E-a of isomerization processes are determined from the fits of the results obtained to the Arrhenius law. For the non-classical fullerene, the value of E-a = 3.1 +/- 0.2 eV is found to be considerably below that for the classical one, E-a = 4.5 +/- 0.3 eV. In view of rather low kinetic stability of non-classical C-46, its experimental registration in a gas phase seems to be problematic. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：3146 / 3149

页数：4

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