Orbital Interactions between a C 60 Molecule and Cu(111) Surface

Atsushi Ogawa, Masamitsu Tachibana, Masakazu Kondo, Kazunari Yoshizawa, Hiroshi Fujimoto, Roald Hoffmann

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

C-Cu orbital interactions between a two-layer Cu 10 or three-layer Cu 34 cluster model of a Cu(111) surface and an adsorbed single C 60 molecule have been theoretically investigated, so as to elucidate the nature of the C 60-Cu(111) bonding and orientational configuration of the C 60 molecule on a Cu surface. Geometry optimizations and single-point calculations at the B3LYP/LanL2MB level of theory and fragment molecular orbital (FMO) analyses, coupled with a paired-interaction-orbital (PIO) scheme at the extended Hückel level of theory, have been performed for five symmetric adsorption models, in which a C 60 molecule is attached to the Cu 10 or Cu 34 cluster respectively by a six-membered ring (6-ring), by a five-membered ring (5-ring), by a C-C bond belonging to two 6-rings (6-6 bond), by a C-C bond belonging to a 6-ring and a 5-ring (5-6 bond), and by an edge carbon atom that is located at the center of two 6-rings and a 5-ring. Large stabilization is obtained for adsorption by an edge carbon atom or a 6-6 bond, whereas the other coordination types are not favored. Our result differs from an XPD experimental result for a C 60 monolayer on Cu(111), in which adsorption by a 6-ring is most favored. The discrepancy strongly suggests that C 60-C 60 interactions contribute significantly to the determination of C 60 orientations in C 60/Cu(111) monolayer systems.

Original languageEnglish
Pages (from-to)12672-12679
Number of pages8
JournalJournal of Physical Chemistry B
Volume107
Issue number46
Publication statusPublished - Nov 20 2003

Fingerprint

Adsorption
orbitals
Molecules
Monolayers
rings
Carbon
molecules
Atoms
interactions
Molecular orbitals
Stabilization
Geometry
adsorption
carbon
atoms
molecular orbitals
stabilization
fragments
optimization
geometry

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Ogawa, A., Tachibana, M., Kondo, M., Yoshizawa, K., Fujimoto, H., & Hoffmann, R. (2003). Orbital Interactions between a C 60 Molecule and Cu(111) Surface. Journal of Physical Chemistry B, 107(46), 12672-12679.

Orbital Interactions between a C 60 Molecule and Cu(111) Surface. / Ogawa, Atsushi; Tachibana, Masamitsu; Kondo, Masakazu; Yoshizawa, Kazunari; Fujimoto, Hiroshi; Hoffmann, Roald.

In: Journal of Physical Chemistry B, Vol. 107, No. 46, 20.11.2003, p. 12672-12679.

Research output: Contribution to journalArticle

Ogawa, A, Tachibana, M, Kondo, M, Yoshizawa, K, Fujimoto, H & Hoffmann, R 2003, 'Orbital Interactions between a C 60 Molecule and Cu(111) Surface', Journal of Physical Chemistry B, vol. 107, no. 46, pp. 12672-12679.
Ogawa A, Tachibana M, Kondo M, Yoshizawa K, Fujimoto H, Hoffmann R. Orbital Interactions between a C 60 Molecule and Cu(111) Surface. Journal of Physical Chemistry B. 2003 Nov 20;107(46):12672-12679.
Ogawa, Atsushi ; Tachibana, Masamitsu ; Kondo, Masakazu ; Yoshizawa, Kazunari ; Fujimoto, Hiroshi ; Hoffmann, Roald. / Orbital Interactions between a C 60 Molecule and Cu(111) Surface. In: Journal of Physical Chemistry B. 2003 ; Vol. 107, No. 46. pp. 12672-12679.
@article{10b66466218246eca3337686f1fe191a,
title = "Orbital Interactions between a C 60 Molecule and Cu(111) Surface",
abstract = "C-Cu orbital interactions between a two-layer Cu 10 or three-layer Cu 34 cluster model of a Cu(111) surface and an adsorbed single C 60 molecule have been theoretically investigated, so as to elucidate the nature of the C 60-Cu(111) bonding and orientational configuration of the C 60 molecule on a Cu surface. Geometry optimizations and single-point calculations at the B3LYP/LanL2MB level of theory and fragment molecular orbital (FMO) analyses, coupled with a paired-interaction-orbital (PIO) scheme at the extended H{\"u}ckel level of theory, have been performed for five symmetric adsorption models, in which a C 60 molecule is attached to the Cu 10 or Cu 34 cluster respectively by a six-membered ring (6-ring), by a five-membered ring (5-ring), by a C-C bond belonging to two 6-rings (6-6 bond), by a C-C bond belonging to a 6-ring and a 5-ring (5-6 bond), and by an edge carbon atom that is located at the center of two 6-rings and a 5-ring. Large stabilization is obtained for adsorption by an edge carbon atom or a 6-6 bond, whereas the other coordination types are not favored. Our result differs from an XPD experimental result for a C 60 monolayer on Cu(111), in which adsorption by a 6-ring is most favored. The discrepancy strongly suggests that C 60-C 60 interactions contribute significantly to the determination of C 60 orientations in C 60/Cu(111) monolayer systems.",
author = "Atsushi Ogawa and Masamitsu Tachibana and Masakazu Kondo and Kazunari Yoshizawa and Hiroshi Fujimoto and Roald Hoffmann",
year = "2003",
month = "11",
day = "20",
language = "English",
volume = "107",
pages = "12672--12679",
journal = "Journal of Physical Chemistry B Materials",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "46",

}

TY - JOUR

T1 - Orbital Interactions between a C 60 Molecule and Cu(111) Surface

AU - Ogawa, Atsushi

AU - Tachibana, Masamitsu

AU - Kondo, Masakazu

AU - Yoshizawa, Kazunari

AU - Fujimoto, Hiroshi

AU - Hoffmann, Roald

PY - 2003/11/20

Y1 - 2003/11/20

N2 - C-Cu orbital interactions between a two-layer Cu 10 or three-layer Cu 34 cluster model of a Cu(111) surface and an adsorbed single C 60 molecule have been theoretically investigated, so as to elucidate the nature of the C 60-Cu(111) bonding and orientational configuration of the C 60 molecule on a Cu surface. Geometry optimizations and single-point calculations at the B3LYP/LanL2MB level of theory and fragment molecular orbital (FMO) analyses, coupled with a paired-interaction-orbital (PIO) scheme at the extended Hückel level of theory, have been performed for five symmetric adsorption models, in which a C 60 molecule is attached to the Cu 10 or Cu 34 cluster respectively by a six-membered ring (6-ring), by a five-membered ring (5-ring), by a C-C bond belonging to two 6-rings (6-6 bond), by a C-C bond belonging to a 6-ring and a 5-ring (5-6 bond), and by an edge carbon atom that is located at the center of two 6-rings and a 5-ring. Large stabilization is obtained for adsorption by an edge carbon atom or a 6-6 bond, whereas the other coordination types are not favored. Our result differs from an XPD experimental result for a C 60 monolayer on Cu(111), in which adsorption by a 6-ring is most favored. The discrepancy strongly suggests that C 60-C 60 interactions contribute significantly to the determination of C 60 orientations in C 60/Cu(111) monolayer systems.

AB - C-Cu orbital interactions between a two-layer Cu 10 or three-layer Cu 34 cluster model of a Cu(111) surface and an adsorbed single C 60 molecule have been theoretically investigated, so as to elucidate the nature of the C 60-Cu(111) bonding and orientational configuration of the C 60 molecule on a Cu surface. Geometry optimizations and single-point calculations at the B3LYP/LanL2MB level of theory and fragment molecular orbital (FMO) analyses, coupled with a paired-interaction-orbital (PIO) scheme at the extended Hückel level of theory, have been performed for five symmetric adsorption models, in which a C 60 molecule is attached to the Cu 10 or Cu 34 cluster respectively by a six-membered ring (6-ring), by a five-membered ring (5-ring), by a C-C bond belonging to two 6-rings (6-6 bond), by a C-C bond belonging to a 6-ring and a 5-ring (5-6 bond), and by an edge carbon atom that is located at the center of two 6-rings and a 5-ring. Large stabilization is obtained for adsorption by an edge carbon atom or a 6-6 bond, whereas the other coordination types are not favored. Our result differs from an XPD experimental result for a C 60 monolayer on Cu(111), in which adsorption by a 6-ring is most favored. The discrepancy strongly suggests that C 60-C 60 interactions contribute significantly to the determination of C 60 orientations in C 60/Cu(111) monolayer systems.

UR - http://www.scopus.com/inward/record.url?scp=0345356270&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0345356270&partnerID=8YFLogxK

M3 - Article

VL - 107

SP - 12672

EP - 12679

JO - Journal of Physical Chemistry B Materials

JF - Journal of Physical Chemistry B Materials

SN - 1520-6106

IS - 46

ER -