Phase Behavior of Mixed Self-Assembled Monolayers of Alkanethiols on Au(111): A Configurational-Bias Monte Carlo Simulation Study
Phase Behavior of Mixed Self-Assembled Monolayers of Alkanethiols on Au(111): A Configurational-Bias Monte Carlo Simulation Study
复制标题
DOI：
10.1021/la0108151
复制
发表时间：
2001-10
期刊：
影响因子：
3.9
通讯作者：
A. Shevade;Jian Zhou;and Melvin T. Zin;Shaoyi Jiang
中科院分区：
文献类型：
--
作者：
A. Shevade;Jian Zhou;and Melvin T. Zin;Shaoyi Jiang
We report a configurational-bias Monte Carlo simulation study to investigate the effect of chain length, system size, and temperature on the preferential adsorption and phase behavior of mixed self-assembled monolayers (SAMs) of alkanethiols on Au(111). Simulations were performed in both semigrand canonical and canonical ensembles. The semigrand canonical simulations were carried out at conditions corresponding to low concentration of HS(CH2)8CH3−HS(CH2)9CH3 and HS(CH2)8CH3−HS(CH2)10CH3 alkanethiol mixtures in solutions at 300 and 373 K. The canonical ensemble simulations were performed at 300 K for a fixed composition of HS(CH2)9CH3−HS(CH2)9+nCH3 mixed SAMs, where n = 1, 2, ..., 10. Continuous and discrete models were used in these simulations for describing the alkanethiol chains, and an analytical potential was used to model their interactions with the gold surface. Results show the preferential adsorption of long chains on the surface over in the solution and the occurrence of phase segregation when t...
