教師資料查詢 | 類別: 期刊論文 | 教師: 王伯昌WANG, BO-CHENG (瀏覽個人網頁)

標題:A semiempirical study of C24N4 and its boron-nitrogen analogs
學年84
學期1
出版(發表)日期1996/01/01
作品名稱A semiempirical study of C24N4 and its boron-nitrogen analogs
作品名稱(其他語言)
著者王伯昌; Wang, Bo-cheng; 余良杰; Yu, Liang-jye; 王文竹; Wang, Wen-jwu
單位淡江大學化學學系
出版者Hoboken: John Wiley & Sons, Inc.
著錄名稱、卷期、頁數International journal of quantum chemistry 57(3), pp.465-470
摘要The results of semiempirical calculations on the heterofullerence C24N4 and its boron-nitrogen analogs B6N10C12 (the smallest CBN ball) are presented in accordance with considerations of chemical bondings and geometries. The structures and relative properties of the 28-atom cages, C28, C24N4, and B6N10C12, were investigated using semiempirical methods contained in the MOPAC program. C24N4 and B6N10C12 have Td and C3 symmetry, respectively. B6N10C12 has four geometric isomers, and their optimized structures were determined. The ionization energies, vibrational frequencies, ir intensities, and various thermodynamic properties (including entropy and heat capacity) for C24N4 and B6N10C12 were calculated by the mndo method. The evidence suggests that a B6N10C12 cage is more stable than that of C24N4. Possible experimental methods to prepare B6N10C12 are also proposed.
關鍵字
語言英文
ISSN0020-7608;1097-461X
期刊性質國外
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國別美國
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