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Density functional study of the intershell interaction energy in carbon onions
Author(s) -
Diez R. Pis,
Iñtiguez M. P.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560606
Subject(s) - pseudopotential , van der waals force , fullerene , density functional theory , ab initio , carbon fibers , chemistry , redistribution (election) , cluster (spacecraft) , atomic physics , chemical physics , electron , molecular physics , computational chemistry , materials science , physics , molecule , quantum mechanics , organic chemistry , politics , composite number , political science , computer science , law , composite material , programming language
The intershell interaction energy in carbon onions is self‐consistently obtained by using the local density approximation for the π electrons in a spherically averaged pseudopotential. Onions formed by two, three, and four shells with up to 1800 atoms are considered. Our results agree well with recent large‐scale ab initio calculations and with experimental evidence that onions are more stable than are single fullerenes for cluster sizes larger than 100 atoms. The small electronic redistribution that takes place when onions are formed supports the picture of weak van der Waals forces between single fullerenes. © 1995 John Wiley & Sons, Inc.