Diffusion mechanism of Cu adatoms on a Cu(001) surface

Changyol Lee; G. T. Barkema; M. Breeman; Alfredo Pasquarello; Roberto Car

doi:10.1016/0039-6028(94)90069-8

Diffusion mechanism of Cu adatoms on a Cu(001) surface

Changyol Lee, G. T. Barkema, M. Breeman, Alfredo Pasquarello, Roberto Car

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

51 Scopus citations

Abstract

Ab initio calculations on surface diffusion of Cu adatoms on Cu(001) are presented. The hopping mechanism with a calculated energy barrier of 0.69 eV is found to be favorable over the exchange mechanism with 0.97 eV. We find from the geometry relaxations that adatoms are significantly attracted to the surface and push away nearest-neighbor atoms in the surface. Lateral relaxations of atoms in the surface are larger than vertical ones.

Original language	English (US)
Pages (from-to)	L575-L578
Journal	Surface Science
Volume	306
Issue number	3
DOIs	https://doi.org/10.1016/0039-6028(94)90069-8
State	Published - Apr 10 1994
Externally published	Yes

All Science Journal Classification (ASJC) codes

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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10.1016/0039-6028(94)90069-8

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@article{0bab620ef30c48b19cf7e8b978ea5848,

title = "Diffusion mechanism of Cu adatoms on a Cu(001) surface",

abstract = "Ab initio calculations on surface diffusion of Cu adatoms on Cu(001) are presented. The hopping mechanism with a calculated energy barrier of 0.69 eV is found to be favorable over the exchange mechanism with 0.97 eV. We find from the geometry relaxations that adatoms are significantly attracted to the surface and push away nearest-neighbor atoms in the surface. Lateral relaxations of atoms in the surface are larger than vertical ones.",

author = "Changyol Lee and Barkema, {G. T.} and M. Breeman and Alfredo Pasquarello and Roberto Car",

note = "Funding Information: We thankG .V. Chestera nd D.O. Boermaf or helpfulc ommentsT. his work wass upportedb y the Cornell Theory Centera nd Coming Incorporated( CL. ) and the NationalS cienceF oun-dation under Contract No. DMR-9 l-2 1654 throught he MRL Program,t he MaterialsS ci-ence Center,a nd the Cornell National Super-computerF acility (G.T.B.) and partiallys up-portedb y Swiss NSF grants2 0-30272.9a0n d 21-31144.9(1A .P. and R.C.). Computert imei s providedb y theN ationalC enterf or Supercom-putingA pplicationsu nderg rantD MR93001 9N.",

year = "1994",

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day = "10",

doi = "10.1016/0039-6028(94)90069-8",

language = "English (US)",

volume = "306",

pages = "L575--L578",

journal = "Surface Science",

issn = "0039-6028",

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number = "3",

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TY - JOUR

T1 - Diffusion mechanism of Cu adatoms on a Cu(001) surface

AU - Lee, Changyol

AU - Barkema, G. T.

AU - Breeman, M.

AU - Pasquarello, Alfredo

AU - Car, Roberto

N1 - Funding Information: We thankG .V. Chestera nd D.O. Boermaf or helpfulc ommentsT. his work wass upportedb y the Cornell Theory Centera nd Coming Incorporated( CL. ) and the NationalS cienceF oun-dation under Contract No. DMR-9 l-2 1654 throught he MRL Program,t he MaterialsS ci-ence Center,a nd the Cornell National Super-computerF acility (G.T.B.) and partiallys up-portedb y Swiss NSF grants2 0-30272.9a0n d 21-31144.9(1A .P. and R.C.). Computert imei s providedb y theN ationalC enterf or Supercom-putingA pplicationsu nderg rantD MR93001 9N.

PY - 1994/4/10

Y1 - 1994/4/10

N2 - Ab initio calculations on surface diffusion of Cu adatoms on Cu(001) are presented. The hopping mechanism with a calculated energy barrier of 0.69 eV is found to be favorable over the exchange mechanism with 0.97 eV. We find from the geometry relaxations that adatoms are significantly attracted to the surface and push away nearest-neighbor atoms in the surface. Lateral relaxations of atoms in the surface are larger than vertical ones.

AB - Ab initio calculations on surface diffusion of Cu adatoms on Cu(001) are presented. The hopping mechanism with a calculated energy barrier of 0.69 eV is found to be favorable over the exchange mechanism with 0.97 eV. We find from the geometry relaxations that adatoms are significantly attracted to the surface and push away nearest-neighbor atoms in the surface. Lateral relaxations of atoms in the surface are larger than vertical ones.

UR - http://www.scopus.com/inward/record.url?scp=0028413491&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0028413491&partnerID=8YFLogxK

U2 - 10.1016/0039-6028(94)90069-8

DO - 10.1016/0039-6028(94)90069-8

M3 - Article

AN - SCOPUS:0028413491

SN - 0039-6028

VL - 306

SP - L575-L578

JO - Surface Science

JF - Surface Science

IS - 3

ER -

Diffusion mechanism of Cu adatoms on a Cu(001) surface

Abstract

All Science Journal Classification (ASJC) codes

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