CAJ | 학술논문

采用密度泛函B3LYP方法在6-31G~*水平上对设计的3种新型笼状C_(24)异构体进行了计算,从能量分析发现这3种异构体均为稳定的笼状团簇,其中部分碳原子呈现局部共轭,共轭程度不大.除C_(24)-38具有芳香性外,其他结构均是反芳香性的.根据计算所得结合能可知,其热力学稳定性顺序为:C_(24)-56＞C_(24)-46＞C_(24)-38＞C_(24)-68.C_(24)团簇HOMO-LUMO能隙△ε＞5 eV,是绝缘体,而较大的△ε,电子难以激发,有利于体系的稳定.
채용밀도범함B3LYP방법재6-31G~*수평상대설계적3충신형롱상C_(24)이구체진행료계산,종능량분석발현저3충이구체균위은정적롱상단족,기중부분탄원자정현국부공액,공액정도불대.제C_(24)-38구유방향성외,기타결구균시반방향성적.근거계산소득결합능가지,기열역학은정성순서위:C_(24)-56＞C_(24)-46＞C_(24)-38＞C_(24)-68.C_(24)단족HOMO-LUMO능극△ε＞5 eV,시절연체,이교대적△ε,전자난이격발,유리우체계적은정.
Three kinds of C_(24) cage-like isomers are investigated by using Hartree-Fock,hybrid density-functional-theory method at HF/STO-3G,HF/6-31 and B3LYP/6-31G~* level,ordinally.It is found that the isomers are stable cage-like clusters by vibration analysis,without imaginary frequency,and some carbon atoms show the part conjugation which is not a large extent.With the exception of C_(24)-38 with aromaticity,the other clusters are the anti-aromaficily.According to the calculated binding energy,the order of the thermodynamic stability is C_(24)-56＞C_(24)-46＞C_(24)-38＞C_(24)-68.C_(24) clusters are insulators,because of the larger HOMO-LUMO energygap △ε＞5 eV,the cluster stability in the electron configuration is higher,validated from the electron excitation energy of these dusters.