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  • 09월 04일 13시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

Ab Initio and Density-functional Theory Studies of Molecular Structures and Energies of GaxNx (x=1-3) Clusters

등록일
2009년 8월 14일 14시 52분 47초
접수번호
1115
발표코드
34P94포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 <발표Ⅱ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
부봉현
충남대학교 화학과, Korea
An ab initio and DFTcalculations on GaxNx (x=1-3) clusters were performed to predict stable clusters which are responsible for the formation of thin films of GaN. We have optimized various conformers of GaxNx (x=1-3) by using the DFT B3LYP/6-31G(d) method and then performed single point calculations by using B3LYP/6-31G(d)//B3LYP/6-31G(d) and MP2/6-31G(d)//B3LYP/6-31G(d) methods in order to estimate the relative energies of conformers. Also we have simulated Raman spectra by calculating the Raman frequencies and the intensities with the DFT B3LYP/6-31G(d) and HF/6-31G(d)//DFT B3LYP/6-31G(d) methods, respectively. A simulated Raman spectrum of the zigzag conformer is relatively well consistent with the experimental Raman spectra of powder and thin film reported elsewhere. Therefore we presume that the zigzag clusters are converted at the surfaces on the substrate to the wurtzite type crystals due to the high deposition temperature.

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