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]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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