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A Study on Ni-H, Pd-H, and Pt-H Systems by Cluster Orbital Method
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  • A Study on Ni-H, Pd-H, and Pt-H Systems by Cluster Orbital Method
  • A Study on Ni-H, Pd-H, and Pt-H Systems by Cluster Orbital Method
저자명
Lee. Ju-Hyeok,Lee. Keun-Woo,Kim. Ho-Jing
간행물명
Bulletin of the Korean Chemical Society
권/호정보
1993년|14권 2호|pp.225-234 (10 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

As an application of the cluster orbitals proposed previously, nickel-, palladium-, and platinum-hydrogen systems are studied. Density of states, projected density of states, HOMO levels, and stabilization energies are calculated and compared with those obtained by extended Huckel method for small clusters. These calculations are extended to large clusters to find the size dependence of several physical quantities. Reduced overlap populations are also calculated to clarify the charge transfer phenomena reported earlier. The calculated physical quantities show no dependence on the cluster size. It is also found that the charge transfer occurs due to the intrinsic character of palladium, not due to the edge effect which may be present in small clusters.