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Volumn 79, Issue 7, 2009, Pages

Ab initio study on the surface chemistry and nanotribological properties of passivated diamond surfaces

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EID: 62549113476     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.075420     Document Type: Article
Times cited : (102)

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    • note
    • We tested different k -point sampling by calculating the energy of bulk diamond in an orthorhombic unit cell which was then replicated two times along the [110] direction and one time along the [1 10] to construct the slab with the (2×1) periodicity employed in surface calculations. In the latter calculations we used an equivalent k -point sampling to that identified of convergence for bulk energy. The total energy of the bulk unit cell, which contains four atoms, obtained with a 8×8 MP grid differs from that obtained with a 10×10 MP grid of 0.9 meV; while the energy difference obtained with the 10×10 grid and with a 12×12 grid is of 0.01 meV. We thus considered to have reached the convergence of total energy with a 10×10 MP grid.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.