Electronic Nature of Step-edge Barriers Against Adatom Descent on Transition-metal Surfaces

Mo, Yina; Zhu, Wenguang; Kaxiras, Efthimios; Zhang, Zhenyu

doi:10.1103/PhysRevLett.101.216101

Electronic Nature of Step-edge Barriers Against Adatom Descent on Transition-metal Surfaces

Journal Article · Tue Jan 01 04:00:00 EST 2008 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.101.216101· OSTI ID:1000876

Mo, Yina ^[1]; Zhu, Wenguang ^[2]; Kaxiras, Efthimios ^[1]; Zhang, Zhenyu ^[3]

Harvard University
University of Tennessee, Knoxville (UTK)
ORNL

The activation barriers against adatom migration on terraces and across steps play an essential role in determining the growth morphology of surfaces, interfaces, and thin lms. By studying a series of adatoms on representative transition metal surfaces through extensive rst-principles calculations, we establish a clear correlation between the preferred mechanism and activation energy for adatom descent at a step and the relative degree of electronic shell lling between the adatom and the substrate. We also nd an approximate linear relation between the adatom hopping barriers at step edges and the adatom-surface bonding strength. These results may serve as simple guiding rules for predicting the precise atomic nature of surface morphologies in heteroepitaxial growth such as nanowires.

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL)

Sponsoring Organization:: DOE Office of Science; SC USDOE - Office of Science (SC)

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1000876

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 21 Vol. 101; ISSN 1079-7114; ISSN 0031-9007

Country of Publication:: United States

Language:: English

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