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탈수 칼륨 및 칼슘-제올라이트 A 구조에서 큰바구니의 8-고리에 존재하는 양이온 1가 및 2가와 골격산화물 이온에 대한 화학 특성
손만식,박경원,백우현,김효기 국립경상대학교 공과대학 부설 첨단소재연구소 1992 尖端素材 Vol.2 No.-
Starting with the structural unit of 8-ring in supercage for dehydrated ?? and Ca-zeolite A, we studied chemical characterization and electronic structure and properties of monovalent ?? and divalent ?? cations with framework oxide ions of the above materials by semiempirical molecular orbital theory. On 8-ring in the supercage for dehydrated Tl and Ca-zeolite A, framework oxide ions are strongly bonded by chemical bonding. This results show structure stability of structural skeleton for z대lite A. When ?? or ?? cations are incorporated in 8-ring, framework oxide ions with ?? cation are bonded by chemical antibonding while framework oxide ions with ?? cation are weakly bonded by chemical antibonding. Charge transfer in ?? with framework oxide ions is moved ?? to 8-ring. Then, net charge of O atoms in 8-ring including ?? cation are increased. But, net charge of O atoms in 8-ring including ?? cation are decreased. With these results, we here indicate that ?? ion are located in the 8-ring and ?? ion are not located in the 8-ring. These results are supported by the recent X-ray experimental study by Kim et al..