【摘要】 用第一性原理密度泛函理论研究SiH4在Si(001)-(2×1)表面的分裂吸附及吸附后的结构、能量和成键特性,计算了反应物、过渡态及生成物三个状态的能量,吸附能和反应能。计算结果表明:SiH4在Si(001)-(2×1)重构表面吸附的可能反应路径是由于SiH4中Si-H键的拉长和二聚体键的断裂导致的,形成产物Si(001)-(2×1)(SiH3∶H);由SiH4分裂的能量势垒0.78 eV说明所推测的反应路径是合理的。更多还原

【Abstract】 Using first-principles density functional theory,the dissociative adsorption of SiH4 on Si(001)-(2×1) surface and thereafter the structure,energy,bond properties were investigated.The reactant,transition state and product′s energy,as well as adsorption and reaction energy were calculated.The result shows that the possible pathway is due to the elongation of Si-H within SiH4 accompanying the unbuckling of the dimer,then form the product of Si(001)-(2×1)(SiH3∶H).The dissociation energy barrier is 0.78 eV indicates the predicted reaction pathway is reasonable.更多还原