Formation of atomic gold chain on hydrogen terminated Si(001):3×1 surface: A density functional study. Konar, S., Gupta, B. C., & Sen, P. Journal of Applied Physics, 106(9):093712–093712–13, November, 2009. ![Formation of atomic gold chain on hydrogen terminated Si(001):3×1 surface: A density functional study [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex Electronic structure calculations are carried out for investigating the formation of a stable atomic gold wire on the hydrogen terminated Si(001):3×1 [H–Si(001):3×1] surface. The H–Si(001):3×1 surface is patterned in various ways by removing desired hydrogen atoms from the surface. Gold atoms are adsorbed on the patterned H–Si(001):3×1 surface at various submonolayer coverage. However, zigzag continuous Au chains are found to be favorable on patterned H–Si(001):3×1 surfaces at a 4/9 monolayer (ML) coverage. The stabilities of continuous atomic gold chains on the patterned H–Si(001):3×1 surfaces are compared. In addition, the Au chains on the patterned H–Si(001):3×1 surfaces are compared with the existing results of the favorable Au chain structures on patterned H–Si(001):1×1 surfaces [ Konar et al., Phys. Rev. B 77, 245411 (2008) ], and it is found that a continuous Au chain on the H–Si(001):3×1 surface is energetically more favorable. Our calculations also reveal that beyond the 4/9 ML coverage, the additional Au atoms take part in the formation of Au clusters on the surface. However, beyond the 4/9 ML coverage, the gold structures on the surface are found to be less favorable compared to the chain structures at the 4/9 ML coverage. The continuous atomic gold chains supported by a substrate may be used as atomic scale devices, and therefore, experiments may be designed in this direction to produce a continuous atomic Au chain on the patterned H–Si(001):3×1 surface.
@article{konar_formation_2009,
title = {Formation of atomic gold chain on hydrogen terminated {Si}(001):3×1 surface: {A} density functional study},
volume = {106},
issn = {00218979},
shorttitle = {Formation of atomic gold chain on hydrogen terminated {Si}(001)},
url = {http://jap.aip.org/resource/1/japiau/v106/i9/p093712_s1},
doi = {doi:10.1063/1.3248371},
abstract = {Electronic structure calculations are carried out for investigating the formation of a stable atomic gold wire on the hydrogen terminated Si(001):3×1 [H–Si(001):3×1] surface. The H–Si(001):3×1 surface is patterned in various ways by removing desired hydrogen atoms from the surface. Gold atoms are adsorbed on the patterned H–Si(001):3×1 surface at various submonolayer coverage. However, zigzag continuous Au chains are found to be favorable on patterned H–Si(001):3×1 surfaces at a 4/9 monolayer (ML) coverage. The stabilities of continuous atomic gold chains on the patterned H–Si(001):3×1 surfaces are compared. In addition, the Au chains on the patterned H–Si(001):3×1 surfaces are compared with the existing results of the favorable Au chain structures on patterned H–Si(001):1×1 surfaces [
Konar et al., Phys. Rev. B 77, 245411 (2008)
], and it is found that a continuous Au chain on the H–Si(001):3×1 surface is energetically more favorable. Our calculations also reveal that beyond the 4/9 ML coverage, the additional Au atoms take part in the formation of Au clusters on the surface. However, beyond the 4/9 ML coverage, the gold structures on the surface are found to be less favorable compared to the chain structures at the 4/9 ML coverage. The continuous atomic gold chains supported by a substrate may be used as atomic scale devices, and therefore, experiments may be designed in this direction to produce a continuous atomic Au chain on the patterned H–Si(001):3×1 surface.},
number = {9},
urldate = {2012-11-06},
journal = {Journal of Applied Physics},
author = {Konar, Shyamal and Gupta, Bikash C. and Sen, Prasenjit},
month = nov,
year = {2009},
pages = {093712--093712--13},
}
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However, zigzag continuous Au chains are found to be favorable on patterned H–Si(001):3×1 surfaces at a 4/9 monolayer (ML) coverage. The stabilities of continuous atomic gold chains on the patterned H–Si(001):3×1 surfaces are compared. In addition, the Au chains on the patterned H–Si(001):3×1 surfaces are compared with the existing results of the favorable Au chain structures on patterned H–Si(001):1×1 surfaces [ Konar et al., Phys. Rev. B 77, 245411 (2008) ], and it is found that a continuous Au chain on the H–Si(001):3×1 surface is energetically more favorable. Our calculations also reveal that beyond the 4/9 ML coverage, the additional Au atoms take part in the formation of Au clusters on the surface. However, beyond the 4/9 ML coverage, the gold structures on the surface are found to be less favorable compared to the chain structures at the 4/9 ML coverage. The continuous atomic gold chains supported by a substrate may be used as atomic scale devices, and therefore, experiments may be designed in this direction to produce a continuous atomic Au chain on the patterned H–Si(001):3×1 surface.","number":"9","urldate":"2012-11-06","journal":"Journal of Applied Physics","author":[{"propositions":[],"lastnames":["Konar"],"firstnames":["Shyamal"],"suffixes":[]},{"propositions":[],"lastnames":["Gupta"],"firstnames":["Bikash","C."],"suffixes":[]},{"propositions":[],"lastnames":["Sen"],"firstnames":["Prasenjit"],"suffixes":[]}],"month":"November","year":"2009","pages":"093712–093712–13","bibtex":"@article{konar_formation_2009,\n\ttitle = {Formation of atomic gold chain on hydrogen terminated {Si}(001):3×1 surface: {A} density functional study},\n\tvolume = {106},\n\tissn = {00218979},\n\tshorttitle = {Formation of atomic gold chain on hydrogen terminated {Si}(001)},\n\turl = {http://jap.aip.org/resource/1/japiau/v106/i9/p093712_s1},\n\tdoi = {doi:10.1063/1.3248371},\n\tabstract = {Electronic structure calculations are carried out for investigating the formation of a stable atomic gold wire on the hydrogen terminated Si(001):3×1 [H–Si(001):3×1] surface. The H–Si(001):3×1 surface is patterned in various ways by removing desired hydrogen atoms from the surface. Gold atoms are adsorbed on the patterned H–Si(001):3×1 surface at various submonolayer coverage. However, zigzag continuous Au chains are found to be favorable on patterned H–Si(001):3×1 surfaces at a 4/9 monolayer (ML) coverage. The stabilities of continuous atomic gold chains on the patterned H–Si(001):3×1 surfaces are compared. In addition, the Au chains on the patterned H–Si(001):3×1 surfaces are compared with the existing results of the favorable Au chain structures on patterned H–Si(001):1×1 surfaces [\nKonar et al., Phys. Rev. B 77, 245411 (2008)\n], and it is found that a continuous Au chain on the H–Si(001):3×1 surface is energetically more favorable. Our calculations also reveal that beyond the 4/9 ML coverage, the additional Au atoms take part in the formation of Au clusters on the surface. However, beyond the 4/9 ML coverage, the gold structures on the surface are found to be less favorable compared to the chain structures at the 4/9 ML coverage. The continuous atomic gold chains supported by a substrate may be used as atomic scale devices, and therefore, experiments may be designed in this direction to produce a continuous atomic Au chain on the patterned H–Si(001):3×1 surface.},\n\tnumber = {9},\n\turldate = {2012-11-06},\n\tjournal = {Journal of Applied Physics},\n\tauthor = {Konar, Shyamal and Gupta, Bikash C. and Sen, Prasenjit},\n\tmonth = nov,\n\tyear = {2009},\n\tpages = {093712--093712--13},\n}\n\n\n\n\n\n\n\n","author_short":["Konar, S.","Gupta, B. 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