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Thickness-dependent energetics for Pb adatoms on low-index Pb nanofilm surfaces: First-principles calculations

Journal Article · · Physical Review B
 [1];  [1];  [2];  [3];  [4];  [5];  [5]
  1. Southern Univ. of Science and Technology, Shenzhen, Guangdong (China). Dept. of Physics
  2. Indian Inst. of Technology, Kanpur (India). Dept. of Chemical Engineering; Indian Ist. of Technology, Kanpur (India). Material Science Programme
  3. Beihang Univ., Beijing (China). Dept. of Physics; Beihang Univ., Beijing (China). Beijing Key Lab. of Advanced Nuclear Materials and Physics
  4. Univ. of Utah, Salt Lake City, UT (United States). Dept. of Materials Science and Engineering
  5. Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy; Iowa State Univ., Ames, IA (United States). Ames-Lab. - U.S. Dept. of Energy
+ Show Author Affiliations
Adsorption, interaction, and diffusion of adatoms on surfaces control growth and relaxation of epitaxial nanostructures and nanofilms. Previous reports of key diffusion barriers for Pb diffusion on low-index Pb surfaces are limited in scope and accuracy. Thus, we apply density functional theory (DFT) to calculate the adsorption and diffusion energetics for a Pb adatom on Pb(111), Pb(100), and Pb(110) nanofilms with different thicknesses. We find that these quantities exhibit damped oscillatory variation with increasing film thickness. For Pb(111) films, energetics along the minimum energy path for Pb adatom diffusion between adjacent fcc and hcp sites varies significantly with film thickness, its form differing from other metal-on-metal(111) systems. For Pb(111) and Pb(100) nanofilms, diffusion barriers obtained for both adatom hopping and exchange mechanism differ significantly from previous DFT results. Hopping is favored over exchange for Pb(111), and the opposite applies for Pb(100). For Pb(110) nanofilms, Pb adatom hopping over an in-channel bridge is most facile, then in-channel exchange, then cross-channel exchange, with cross-channel hopping least favorable. We also assess lateral Pb adatom interactions, and characterize island nucleation during deposition on Pb(111).
Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
AC02-07CH11358
OSTI ID:
1544356
Alternate ID(s):
OSTI ID: 1407439
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 20 Vol. 96; ISSN 2469-9950; ISSN PRBMDO
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (2)

Shapes of Fe nanocrystals encapsulated at the graphite surface journal February 2020
Energy barriers for Pb adatom diffusion on stepped ultrathin Pb(111) quantum nanofilms: First-principles calculations journal November 2019

Figures / Tables (17)

TABLE I(p. 4)table TABLE I
FIG. 1(p. 5)figure FIG. 1
FIG. 2(p. 6)figure FIG. 2
TABLE II(p. 6)table TABLE II
FIG. 3(p. 7)figure FIG. 3
FIG. 4(p. 8)figure FIG. 4
FIG. 5(p. 8)figure FIG. 5
FIG. 6(p. 9)figure FIG. 6
FIG. 7(p. 10)figure FIG. 7
FIG. 8(p. 10)figure FIG. 8
FIG. 9(p. 11)figure FIG. 9
Figure-10(p. 11)figure Figure-10
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FIG. 12(p. 14)figure FIG. 12
FIG. 13(p. 14)figure FIG. 13
TABLE III(p. 14)table TABLE III
FIG. 14(p. 15)figure FIG. 14

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