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Volumn 80, Issue 15, 2009, Pages

Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)

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EID: 72449171692     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.155431     Document Type: Article
Times cited : (78)

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    • As an interesting aside, we note that the vdW-DF differences in Bz-physisorption site preference shown in Fig. 4 originates almost entirely from difference in E0 (from differences in kinetic-energy repulsion) while the nonlocal-correlation energies differ by at most 2-3 meV between the sites FCC-I, HCP-I, BR-I, and TOP-I. Moreover, the fluctuations (numerical noise) in the evaluation of the nonlocal-correlation energy Ec nl is very small, converged to the sub-meV level. Rather than being an issue with the Ec nl evaluation, we have traced the origin of the small wiggles in the vdW-DF binding curve in the lower panel of Fig. 4 to E0, especifically, the post-processing adjustment of the exchange from PBE to revPBE.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.