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Lee, Geunsik
Electronic Structure and Transport in Condensed Materials
Research Interests
  • open quantum system, non-equilibrium electron transport
  • electron correlation, dynamical mean field theory
  • 2D materials, metal complexes

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Ab initio study of thallium nanoclusters on Si(111)-7x7

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Title
Ab initio study of thallium nanoclusters on Si(111)-7x7
Other Titles
Ab initio study of thallium nanoclusters on Si(111)-7x7
Author
Lee, GeunsikHwang, Choon GyuKim, Nam DongChung, JinwookKim, Jai SamLee, Sik
Issue Date
2007-12
Publisher
AMER PHYSICAL SOC
Citation
PHYSICAL REVIEW B, v.76, no.24, pp.245409
Abstract
We have studied the stability of a thallium nanocluster of various numbers of atoms (N=1,2,...,10) on a Si(111)-7x7 substrate using density functional theory total energy calculations. We have compared it with clusters of other group III elements (Al, Ga, and In). Thallium is found to be unstable with the triangular cluster, which has been known to be stable for other group III elements. Instead, a slightly different structure, in which Si atop atoms are lower than thallium atoms in height by 2.56 angstrom, was found to be quite stable. Such an abnormal structure originates from the inert pair of 6s(2) electrons due to the significant spin-orbit interaction. The initial relaxed N=6 Tl cluster continues to grow with increasing N up to N=9 in the faulted-half unit cell, which is consistent with experimental observations
URI
https://scholarworks.unist.ac.kr/handle/201301/13278
URL
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.76.245409
DOI
10.1103/PhysRevB.76.245409
ISSN
1098-0121
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CHM_Journal Papers
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