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  • 02월 22일 16시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

Configuration Study of Transition Metal Coordination Polymers by Molecular Simulation Methods

등록일
2008년 2월 13일 17시 22분 18초
접수번호
1153
발표코드
29P55포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 <발표Ⅴ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
김민철, 이명수, 심은지
연세대학교 화학과,
Molecular simulation was performed to determine configurations of Cu and Pd coordination polymers. We used the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) package, which is based on the density functional theory, for structure optimization. Coordination was optimized by conjugate gradients using full diagonalization solution method in GGA-PBE scheme with Fermi-Dirac occupation functional and double ζ basis sets. In particular, polarized double ζ basis sets were used for Cu, Pd and Cl. The optimal structure for the polymers was deduced by comparing each of the results from series of initial structures and from experiments. Initial structures were constructed from geometrical parameters obtained from XRD, TEM, and EXAFS profiles. The results indicate that interchain metal-ligand interactions have major role in the final configuration of the polymers.

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