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Similar three center two electron bonding interaction in MAu4 dimer to MH4 dimer, M = Ti, Zr, and Hf

등록일
2007년 2월 21일 14시 04분 52초
접수번호
1245
발표코드
26P80포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 <발표Ⅳ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
정재훈, 한영규
LG화학기술연구원 분석센타,
We performed density functional calculations to examine the self-intermolecular interaction of metal tetraauride MAu4 (M = Ti, Zr, and Hf) clusters. The ground-state structure of the metal auride clusters can be described as a (μ-Au)3 bridged structure (Cs) with higher binding energy and larger HOMO-LUMO gap than the well-known (μ-Au)4 D2d form. The Cs structure is very similar to the ground-state structure of TiH4 dimer. The (MAu4)2 clusters also have similar bonding nature, three center two electron (3c-2e) bonding, to (TiH4)2. The binding energy of TiAu4 dimer is 3.06 eV, which is larger than 2.21 eV for the TiH4 dimer. Bonding energy decomposition analysis confirmed that the favorable orbital interaction between occupied Au(6s) and unoccupied Ti(3d) orbitals leads to the strong dimeric interaction for TiAu4 dimer. Our calculations clearly show the hydrogen-like behavior of gold atom in the metal auride complexes.

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