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Volumn 74, Issue 23, 2006, Pages

Role of high-order Fourier terms for stability of monolayer-surface structures: Numerical simulations

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EID: 33846354660     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.74.235440     Document Type: Article
Times cited : (2)

References (31)
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    • It was found that the number of distinct local minima in our study was not large even for the cell with 36 adsorbate particles. The exploration of the potential energy surface was considered complete when no new minima could be identified in 500 conjugate-gradients minimizations. The total number of minimizations for the C 36 84 cell was around 2000.
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    • The minus sign was used for the first Fourier coefficient to make the atop site the most stable on the (111) surface. The chosen interval corresponds to the atop site energy from 10 to 100 meV respective to the least stable fcc adsorption site.
    • The minus sign was used for the first Fourier coefficient to make the atop site the most stable on the (111) surface. The chosen interval corresponds to the atop site energy from 10 to 100 meV respective to the least stable fcc adsorption site.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.