Title

密度汎函數法對三環(3,3,1, 1^(3,7))葵矽烷之磷、鋁、砷、鎵元素衍生物((SiH_2) _6M_4, M=P, AI, As或Ga)理論計算研究

Translated Titles

Density Functional Study of Tricyclo [3,3,1 ,1^(3,7)]decsilane's Derivatives of P, AI, As and Ga ((SiH_2)_6M_4' M=P, AI, As or Ga)

DOI

10.6623/chem.1999012

Authors

盧力華(Li-Hwa Lu)

Key Words

B3LYP/6 -31G *密度汎商數法 ; 三環[3,3,1,1^(3,7)]葵矽烷 ; 幾何優選結構 ; 游離能 ; HOMO能量 ; LUMO能暈 ; 能隙 ; 生成焀 ; 原子化熱 ; 振動頻率 ; B3LYP/6-3IG* density functional method ; tricyclo[3 ,3,1,1^(3.7)]decsilane ; ionization potentials ; HOMO ; LUMO ; energy gaps ; heat of formations ; atomization energies ; vibrational frequencies

PublicationName

化學

Volume or Term/Year and Month of Publication

57卷2期(1999 / 06 / 01)

Page #

89 - 101

Content Language

繁體中文

Chinese Abstract

本研究以Gaussian 94程式組中之B3LYP/6-31G*密度汎函數法對三環[3,3,1,1^(3,7)]葵矽烷的III A族鋁、鎵元素及VA族磷、砷元素衍生物((SiH_2)_6M_4, M = P, Al, As 或Ga)進行理論計算研究。由計算結果,吾人獲得上述各衍生物分子之幾何優選結構、游離能、HOMO能量、LUMO能量、能隙、生成焓、原子化熱以及振動頻率等數據。證實(SiH_2)_6P_4分子、(SiH_2)_6As_4分子、(SiH_2)_6AI_4分子及(SiH_2)_6Ga_4分子均為穩定的分子。同時藉由上述計算結果亦證實(SiH_2)_6P_4分子及(SiH_2)_6AI_4分子較(SiH_2)_6As_4分子及(SiH_2)_6Ga_4分子具有較高之穩定性,(SiH_2)_6Ga_4分子及(SiH_2)_6AI_4分子之導電性大於其他各衍生物分子之導電牲。

English Abstract

The B3LYP/6-31G* density functional method from Gaussian 94 program package was applied to tric yclo[3 ,3,1,1^(3.7)]decsilane derivatives ((SiH_2)_6M_4, M = P, AI, As or Ga) . From the calculation, we attained the structures , ionization potentials, HOMO and LUMO energies, energy gaps, heat of formation s, atomiza tion energies , and vibrational frequencies of these molecules. The results show that (SiH_2)_6P_4, (SiH_2)_6AS_4, (SiH_2)_6AI_4 and (SiH_2)_6Ga_4 are all stable molecules with (SiH_2)_6P_4 and (SiH_2)_6AI_4 molecules which are more stable than (SiH_2)_6As_4 and (SiH_2)_6Ga_4 molecules. The (SiH_2)_6Ga_4 and (SiH_2)_6AI_4 molecules have larger conductivity among all of the four der ivativ es.

Topic Category 基礎與應用科學 > 化學