Packed to the Rafters: Filling up C60 with Rare Gas Atoms

被引：14

作者：

Tonner, Ralf ^{[1
]}

Frenking, Gernot ^{[1
]}

Lein, Matthias ^{[2
]}

Schwerdtfeger, Peter ^{[1
,3
]}

机构：

[1] Univ Marburg, Fachbereich Chem, D-35032 Marburg, Germany

[2] Victoria Univ Wellington, Sch Chem & Phys Sci, Wellington, New Zealand

[3] Massey Univ Auckland, NZIAS, CTCP, Auckland 0745, New Zealand

来源：

CHEMPHYSCHEM | 2011年 / 12卷 / 11期

关键词：

cluster compounds; cluster fullerenes; density functional calculations; endohedral fullerenes; high pressure; POTENTIAL-ENERGY FUNCTIONS; HYDROGEN-DOPED FULLERENE; THERMOPHYSICAL PROPERTIES; ENDOHEDRAL COMPLEXES; DIATOMIC-MOLECULES; MODELING COMPLEXES; AM1; TREATMENT; BULK MODULUS; NOBLE-GASES; BASIS-SETS;

D O I：

10.1002/cphc.201100360

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：

How many rare gas atoms can be placed into a fullerene cage until the pressure becomes large enough to break the C-60 framework? The answer given by density functional and ab initio computations is surprising and underlines the high stability of this unique carbon structure.

引用

页码：2081 / 2084

页数：4

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