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대한화학회 제105회 학술발표회 및 총회 Quantum Conductance of triple decker sandwich complexes in Au(111) wire-molecule-Au(111) wire

등록일
2010년 2월 13일 18시 47분 37초
접수번호
0169
발표코드
금27H2구 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 14시 : 25분
발표형식
구두발표
발표분야
물리화학 - 물리화학에서의 최근 연구
저자 및
공동저자
강홍석
전주대학교 나노신소재공학과, Korea
We have calculated the quantum conductance of triple decker sandwich complexes in which Ru and Co ions are sandwiched between five-membered cyclopendadienly groups in Au(111) wire-molecule-Au(111) wire configuration using the Landauer formula. In order to calculate the self-consistent potential under applied bias, the Nonequilibrium Greens's function method is used in combination with density functional theory. Our calculation shows that the systems exhibit nonlinear current-voltage relationshp which is asymmetric with respect to the direction of the applied bias. Multiple negative differential resistances(NDRs) are observed at several applied biases. We find that the underlyling mechanisms are quite diverse: For one of them, the allignment and misallignment of d(Ru) and d(Co) orbitals is a key factor govering the NDR effect, while the coupling and decoupling of surface density of states of Au with the LUMO+1 level of the molecule determines the effect. In addition, an effect of substitution of the hydrogen atom in the central ring by electronegative chlorine atoms on the conductance is also discussed.

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