Computational investigation into the phase transitions from AlPO_(4)-H_(3)  

作　　者：李激扬 于吉红 徐如人 

机构地区：[1]State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun 130023, China

出　　处：《Science China Chemistry》2003年第5期417-424,共8页中国科学（化学英文版）

基　　金：This work was supported by the State Basic Research Project (Grant No. G2000077507).

摘　　要：Molecular dynamics simulation approach has been used to investigate the phase transitions from aluminophosphate AlPO4-H3. Derived from AlPO4-H3, several hypothetical models of its high-temperature phases are designed through removing the bridged water molecules and changing the up-down connected sequences of T-sites in the 4-membered rings. Full geometry optimizations are performed to obtain structural parameters for the models that are compared to the reported data, and their structure features and thermodynamic stabilities have been discussed. The simulation study suggests that AIPO4-H3 is energetically favored to transform to AIPO4-C, and then to AIPO4-D as well as to other novel hypothetical 3D open-frameworks.Molecular dynamics simulation approach has been used to investigate the phase transitions from aluminophosphate AlPO4-H3. Derived from AlPO4-H3, several hypothetical models of its high-temperature phases are designed through removing the bridged water molecules and changing the up-down connected sequences of T-sites in the 4-membered rings. Full geometry optimizations are performed to obtain structural parameters for the models that are compared to the reported data, and their structure features and thermodynamic stabilities have been discussed. The simulation study suggests that AlPO4-H3 is energetically favored to transform to AlPO4-C, and then to AlPO4-D as well as to other novel hypothetical 3D open-frameworks.

关 键 词：aluminophosphates  open-framework  phase transition  MOLECULAR dynamics  COMPUTATIONAL simulation. 

分 类 号：O614.31[理学—无机化学]