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Volumn 80, Issue 8, 2009, Pages

Tuning the conductance of molecular junctions: Transparent versus tunneling regimes

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EID: 70349467429     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.085426     Document Type: Article
Times cited : (10)

References (31)
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    • We employed single zeta (SZ) and single zeta polarized (SZP) basis sets for gold and platinum, respectively, defined with an energy shift of 0.02 Ry, a real-space grid defined with a cutoff of 200 Ry and the local-density approximation functional. The SZ basis set in the case of gold was enough to reproduce the qualitative trends we look for in this study and to map the simulations to the simple model. In both cases we used fcc leads grown along the 001 direction with nine atoms per section. The extended molecule included two layers of bulk and two or three additional layers on both sides to ensure a smooth transition between bulk and the surfaces. Each calculation had a number of atoms ranging between 85 and 93 depending on whether additional pyramids were included to contact the molecule.
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  • 30
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.