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제114회 대한화학회 학술발표회, 총회 및 기기전시회 안내 A Theoretical Study for the Binding Energies of Ni, Pd and Pt-decorated Fullerenes

등록일
2014년 8월 28일 16시 06분 58초
접수번호
1188
발표코드
PHYS.P-442 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 15일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
백지혜, 김용호*
경희대학교 응용화학과, Korea
The chemical reactivity of 2-D carbon materials depends on their curved surface properties. For example, the inherently curved surface of a CNT has different chemical reactivity from the planar sheets of graphene layers. It has been shown that the hydrogenation energies of various CNTs depend on the curved surface structure, which were described by pyramidalization angle. In this study, we focused on the binding energy of metals depending on the surface structure of fullerenes. The binding energies of Ni, Pd and Pt on fullerenes with various surface structures, Cn (n=20, 26, 30, 36, 60, 70, 84), were calculated using the DFT methods. This study showed that the binding energies increased with the pyramidalization angle of fullerene surface. The overlap of metal d-orbitals and fullerene p-orbitals also depends very much on the surface structure.

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