DIFFUSION MECHANISM OF CU ADATOMS ON A CU(001) SURFACE

C LEE; M BREEMAN; A PASQUARELLO; R CAR; G.T. Barkema

DIFFUSION MECHANISM OF CU ADATOMS ON A CU(001) SURFACE

C LEE^*, M BREEMAN, A PASQUARELLO, R CAR, G.T. Barkema

^*Corresponding author for this work

Research output: Contribution to journal › Letter › Academic › peer-review

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
Pages (from-to)	L575-L578
Number of pages	4
Journal	Surface Science
Volume	306
Issue number	3
Publication status	Published - 10 Apr 1994

Keywords

ABINITIO MOLECULAR-DYNAMICS
SELF-DIFFUSION
ULTRASOFT PSEUDOPOTENTIALS
SCATTERING
COPPER
AL
NI
PD
AG
AU

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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.",

keywords = "ABINITIO MOLECULAR-DYNAMICS, SELF-DIFFUSION, ULTRASOFT PSEUDOPOTENTIALS, SCATTERING, COPPER, AL, NI, PD, AG, AU",

author = "C LEE and M BREEMAN and A PASQUARELLO and R CAR and G.T. Barkema",

year = "1994",

month = apr,

day = "10",

language = "English",

volume = "306",

pages = "L575--L578",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier",

number = "3",

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TY - JOUR

T1 - DIFFUSION MECHANISM OF CU ADATOMS ON A CU(001) SURFACE

AU - LEE, C

AU - BREEMAN, M

AU - PASQUARELLO, A

AU - CAR, R

AU - Barkema, G.T.

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.

KW - ABINITIO MOLECULAR-DYNAMICS

KW - SELF-DIFFUSION

KW - ULTRASOFT PSEUDOPOTENTIALS

KW - SCATTERING

KW - COPPER

KW - AL

KW - NI

KW - PD

KW - AG

KW - AU

M3 - Letter

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

Keywords

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