The reaction mechanism of PCl3/H2 on silicon substrate surface （simulated by Si4 cluster） was investigated with Density Functional Theory （DFT） at the B3LYP/6-311G^＊＊ level. On silicon substrate, PCl3 firstly un...The reaction mechanism of PCl3/H2 on silicon substrate surface （simulated by Si4 cluster） was investigated with Density Functional Theory （DFT） at the B3LYP/6-311G^＊＊ level. On silicon substrate, PCl3 firstly undergoes dissociative adsorption, and then the adsorption product reacts with H2 via a four-step multi-channel mode to give the final product PSi4 cluster. The geometries at each stationary point were fully optimized. The possible transition states were determined by vibrational mode analysis and IRC verification. And finally, the main reaction channel was given.展开更多
Density functional theory B3LYP method was firstly applied to fully optimize the geometrical configuration of each stable point on PCl3/H2 gas chromatography reaction potential energy surface on the 6-311G＊＊ basis s...Density functional theory B3LYP method was firstly applied to fully optimize the geometrical configuration of each stable point on PCl3/H2 gas chromatography reaction potential energy surface on the 6-311G＊＊ basis set, and single point energy was computed at the QCISD（T）/ 6-311G＊＊ level, then the transition state was validated by analyzing the unique imaginary vibration modes of each transition state and calculating intrinsic reaction coordinate （IRC）, and the major reaction and competing reaction paths of PCIs/H2 gas chromatography reaction were presented through comparing active energy barrier, and phosphor was finally gained from the reaction of PH and PCI.展开更多
基金supported by the Foundation of Education Committee of Liaoning Province (990321076)
文摘The reaction mechanism of PCl3/H2 on silicon substrate surface （simulated by Si4 cluster） was investigated with Density Functional Theory （DFT） at the B3LYP/6-311G^＊＊ level. On silicon substrate, PCl3 firstly undergoes dissociative adsorption, and then the adsorption product reacts with H2 via a four-step multi-channel mode to give the final product PSi4 cluster. The geometries at each stationary point were fully optimized. The possible transition states were determined by vibrational mode analysis and IRC verification. And finally, the main reaction channel was given.
基金Supported by Liaoning Department of Education (990321076)
文摘Density functional theory B3LYP method was firstly applied to fully optimize the geometrical configuration of each stable point on PCl3/H2 gas chromatography reaction potential energy surface on the 6-311G＊＊ basis set, and single point energy was computed at the QCISD（T）/ 6-311G＊＊ level, then the transition state was validated by analyzing the unique imaginary vibration modes of each transition state and calculating intrinsic reaction coordinate （IRC）, and the major reaction and competing reaction paths of PCIs/H2 gas chromatography reaction were presented through comparing active energy barrier, and phosphor was finally gained from the reaction of PH and PCI.
