Fullerene Van der Waals Oligomers as Electron Traps

被引：40

作者：

Shubina, Tatyana E. ^{[1
,2
]}

Sharapa, Dmitry I. ^{[1
,2
]}

Schubert, Christina ^{[3
,4
]}

Zahn, Dirk ^{[5
,6
]}

Halik, Marcus ^{[7
]}

Keller, Paul A. ^{[8
]}

Pyne, Stephen G. ^{[8
]}

Jennepalli, Sreenu ^{[8
]}

Guldi, Dirk M. ^{[3
,4
]}

Clark, Timothy ^{[1
,2
,9
]}

机构：

[1] Univ Erlangen Nurnberg, Comp Chem Ctr, D-91052 Erlangen, Germany

[2] Univ Erlangen Nurnberg, Interdisciplinary Ctr Mol Mat, Dept Chem & Pharm, D-91052 Erlangen, Germany

[3] Univ Erlangen Nurnberg, Dept Chem & Pharm, D-91058 Erlangen, Germany

[4] Univ Erlangen Nurnberg, Interdisciplinary Ctr Mol Mat, D-91058 Erlangen, Germany

[5] Univ Erlangen Nurnberg, Lehrstuhl Theoret Chem, D-91052 Erlangen, Germany

[6] Univ Erlangen Nurnberg, Comp Chem Ctr, Dept Chem & Pharm, D-91052 Erlangen, Germany

[7] Univ Erlangen Nurnberg, Dept Mat Sci, Inst Polymer Mat, D-91058 Erlangen, Germany

[8] Univ Wollongong, Sch Chem, Wollongong, NSW 2522, Australia

[9] Univ Portsmouth, Ctr Mol Design, Portsmouth PO1 2DY, Hants, England

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2014年 / 136卷 / 31期

关键词：

SINGLE-BONDED (C-60(-))(2); SPACE SCF METHOD; IONIC COMPLEXES; BASIS-SETS; (C-70(-))(2) DIMERS; ATOMS; C-60; DIMERIZATION; ENERGY; APPROXIMATION;

D O I：

10.1021/ja505949m

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Density functional theory calculations indicate that van der Waals fullerene dimers and larger oligomers can form interstitial electron traps in which the electrons are even more strongly bound than in isolated fiillerene radical anions. The fullerenes behave like "super atoms", and the interstitial electron traps represent oneelectron intermolecular a-bonds. Spectroelectrochemical measurements on a bis-fullerene-substituted peptide provide experimental support. The proposed deep electron traps are relevant for all organic electronics applications in which non-covalently linked fullerenes in van der Waals contact with one another serve as n-type semiconductors.

引用

页码：10890 / 10893

页数：4

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