Adatom-induced surface reconstruction in C60/A1 (111) system

M Stengel; A De Vita; A Baldereschi

doi:10.1103/PhysRevLett.91.166101

Adatom-induced surface reconstruction in C60/A1 (111) system

M Stengel, A De Vita, A Baldereschi

Physics

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

The irreversible (6x6) reconstruction of the C-60/Al(111) system from the (2root3x2root3)R30degrees phase is studied by first-principles techniques. We find that C-60 binds optimally to the surface if an Al vacancy is created directly underneath. The removed Al atoms form a (6x6) array of ad-dimers in the interstices below the C-60 overlayer, to which they strongly bind. This spontaneous local process, rather than the compression state of the unreconstructed C-60 overlayer, explains why one molecule out of three protrudes from the surface upon reconstruction.

Original language	English
Article number	166101
Journal	Physical Review Letters
Volume	91
Issue number	16
DOIs	https://doi.org/10.1103/PhysRevLett.91.166101
Publication status	Published - 2003

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10.1103/PhysRevLett.91.166101

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title = "Adatom-induced surface reconstruction in C60/A1 (111) system",

abstract = "The irreversible (6x6) reconstruction of the C-60/Al(111) system from the (2root3x2root3)R30degrees phase is studied by first-principles techniques. We find that C-60 binds optimally to the surface if an Al vacancy is created directly underneath. The removed Al atoms form a (6x6) array of ad-dimers in the interstices below the C-60 overlayer, to which they strongly bind. This spontaneous local process, rather than the compression state of the unreconstructed C-60 overlayer, explains why one molecule out of three protrudes from the surface upon reconstruction.",

author = "M Stengel and {De Vita}, A and A Baldereschi",

year = "2003",

doi = "10.1103/PhysRevLett.91.166101",

language = "English",

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journal = "Physical Review Letters",

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AU - Stengel, M

AU - De Vita, A

AU - Baldereschi, A

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N2 - The irreversible (6x6) reconstruction of the C-60/Al(111) system from the (2root3x2root3)R30degrees phase is studied by first-principles techniques. We find that C-60 binds optimally to the surface if an Al vacancy is created directly underneath. The removed Al atoms form a (6x6) array of ad-dimers in the interstices below the C-60 overlayer, to which they strongly bind. This spontaneous local process, rather than the compression state of the unreconstructed C-60 overlayer, explains why one molecule out of three protrudes from the surface upon reconstruction.

AB - The irreversible (6x6) reconstruction of the C-60/Al(111) system from the (2root3x2root3)R30degrees phase is studied by first-principles techniques. We find that C-60 binds optimally to the surface if an Al vacancy is created directly underneath. The removed Al atoms form a (6x6) array of ad-dimers in the interstices below the C-60 overlayer, to which they strongly bind. This spontaneous local process, rather than the compression state of the unreconstructed C-60 overlayer, explains why one molecule out of three protrudes from the surface upon reconstruction.

U2 - 10.1103/PhysRevLett.91.166101

DO - 10.1103/PhysRevLett.91.166101

M3 - Article

SN - 1079-7114

VL - 91

JO - Physical Review Letters

JF - Physical Review Letters

IS - 16

M1 - 166101

ER -

Adatom-induced surface reconstruction in C60/A1 (111) system

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