Pentagon adjacency as a determinant of fullerene stability

被引:190
作者
Albertazzi, E
Domene, C
Fowler, PW
Heine, T
Seifert, G
Van Alsenoy, C
Zerbetto, F
机构
[1] CNR, LAMEL, I-40129 Bologna, Italy
[2] Univ Exeter, Sch Chem, Exeter EX4 4QD, Devon, England
[3] Univ Gesamthsch Paderborn, Fachbereich Theoret Phys 6, D-33095 Paderborn, Germany
[4] Univ Instelling Antwerp, Dept Chem, B-2610 Antwerp, Belgium
[5] Univ Bologna, Dipartimento Chim G Ciamician, I-40126 Bologna, Italy
关键词
D O I
10.1039/a901600g
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
Optimisation of geometries of all 40 fullerene isomers of C-40, using methods from molecular mechanics and tight-binding to full ab initio SCF and DFT approaches, confirms minimisation of pentagon adjacency as a major factor in relative stability. The consensus predictions of 11 out of 12 methods are that the isomer of lowest total energy is the D-2 cage with the smallest possible adjacency count, and that energies rise linearly with the number of adjacencies. Quantum mechanical methods predict a slope of 80-100 kJ mol(-1) per adjacency. Molecular mechanics methods are outliers, with the Tersoff potential giving a different minimum and its Brenner modification a poor correlation and much smaller penalty.
引用
收藏
页码:2913 / 2918
页数:6
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