摘要
利用分子动力学模拟,对由含苯环的不对称硫醚链(TTOE)以3×3 R30°方式,化学修饰在金表面构成的一种SAM膜模型,进行了链及苯环间相关性以及热敏性研究。相关性以判据判定。通过对判据所示相关性的合理性探讨,界定了一种平行次序参数大于0.7,或者垂直次序参数小于-0.35,且质心距离小于0.5 nm的相关性判据。考察了温度对链及苯环间相关性的影响。研究发现,随着温度的升高,链及苯环间相关关系发生了一些变化,相关程度呈减少趋势,这与随温度升高链的运动自由度增加相一致。当温度超过600 K时,苯环间相关性消失,这对链间电子传输不利。相对于不对称硫醚链修饰的金纳米粒子,此种SAM模型的热敏性较高。
A SAM membrane model with some thiol-terminated asymmetric hydroquinonyl oligoethers（TTOEs） chemically adsorbed on Au（111） surface by a 3×3R30 mode was constructed to simulate an ordered monolayer membrane.Molecular dynamics simulation was performed to investigate correlations between phenyl rings and/or TTOE chains as well as thermo-sensitivity of the SAM model.After discussion,a relatively rational criterion with a parallel order parameter more than 0.7,a vertical order parameter less than-0.35 and a centroid distance less than 0.5nm was determined.The influences of higher temperature on the correlations were also discussed.It was found that the correlations change in some degree and decline while the temperature rises,which agrees with the increasing degree of freedom in movement.When the temperature is more than 600K,the correlations between the phenyl rings disappear which is a disadvantage to the conduction of electrons over chains.So,this SAM model has a higher thermo-sensitivity than those Au nanoparticles packed by TTOE chains.
出处
《常州大学学报（自然科学版）》
CAS
2010年第3期69-73,共5页
Journal of Changzhou University：Natural Science Edition
基金
江苏省高校自然科学研究计划(08KJB150006)
关键词
不对称硫醚链
SAM膜
分子动力学
相关性
判据
thiol-terminated asymmetric hydroquinonyl oligoether（TTOE）
SAM model
molecular dynamics simulation
correlation
criterion
