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Theoretical Investigations on Oligomers of (HAlO)n

등록일
2007년 2월 13일 13시 51분 41초
접수번호
1166
발표코드
26P122포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 <발표Ⅱ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
Burkhart.Markus, Dong, Yi1, Springborg, Michael1, Veith, Michael2
한국화학연구원 소자나노재료연구센터,
1Theoretical and Physical Chemistry, Saarland University, Saarbrücken, Germany,
2Leibniz Institute for New Materials, Saarbrücken, Germany,
Recently a material of the general composition HAlO was prepared as a transparent layer compound via CVD and as a powder. Some properties of HAlO, including IR absorptions, NMR, elemental analysis and XPS spectrum have been measured. Unfortunately little information is known about the structural properties of HAlO. Due to the amorphous character of the substance no crystal structure could be determined. The aim of this work is to study structural aspects of (HAlO)n oligomers from a theoretical point of view. To do this we carried out calculations with different methods: Densitity functional with Turbomole and tight binding density funtional theory with Aufbau method and genetic algorithm approaches. Oligomers (HAlO)n ranging from n=1-26 were studied. The structural aspects as well as relative energies per unit are being compared.

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