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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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平面的bcnn(n=1～5)团簇的结构和稳定性
DOI: 10.3969/j.issn.1671-7627.2012.03.002, PP. 8-13
Keywords: bcnn团簇,几何结构,稳定性,密度泛函理论,量子化学
Abstract:
在ccsd(t)/6-311+g(d)∥b3lyp/6-311+g(d)理论水平上系统研究了平面bcnn(n=1～5)团簇的几何结构和稳定性。bcnn(n=1～5)团簇的最低能量结构是线形结构。在bcnn(n=1～5)团簇的较低能量结构中,线形结构比环状结构以及含有支链的环状结构在能量上更有利。bcnn(n=1～5)团簇的最低能量结构的平均成键能、成键能增量、垂直电离能和垂直亲和能的研究结果显示,异构体bcn、bc3b和bc5n比它们相邻的团簇更稳定。
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