- 期刊
C_(36)N_4球簇分子之理論研究
Theoretical Study of C_(36)N_4 Cluster Molecule
摘要
本研究針對屬於T_d對稱群C_(36)N_4球簇分子所進行之理論計算採用了A_b Initio之6-31G、3-21G、STO- 3G等基組以及半經驗法中之PM3和AM1法。全幾何優選(Full yoptimization)係拘限在T_d對稱下完成，分子軌域及其振動頻率同時經由Ab initio及半經驗法完成。束縛能(Binding energy)及各種熱力性質則經由半經驗法中之PM3和AM1法獲得。本研究顯示C_(36)N_4球簇分子為一穩定分子， 其本身十個六角環具相當顯著之非區域(Delocalized ) C...C鍵結類似於富樂球烯C_(60)結構之相關環。
關鍵字
C_(36)N_4球簇分子並列摘要
Both ab initio 6-31G, 3-21G and STO-3G basis sets and semiempirical PM3 and AM1 molecular orbital calculations are carried out on the C_(36)N_4 molecule of the T_d symmetry group. Results on the fully optimized structure which constrained T_d symmetry, molecular orbitals and vibrational frequency were obtained by ab initio and semiempirical methods. The binding energy and various thermodynamic properties were also calculated via the PM3 and AM1 semiempirical methods. All the evidence of this work proves that the C_(36)N_4 molecule is stable and that its ten six-membered rings with a remarkable delocalized bond are similar to the related rings in the C_(60) buckminsterfullerene structure.
被引用紀錄
延伸閱讀
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