期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 115, 期 38, 页码 18434-18444出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp204602w
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资金
- MIUR [2008MXZEAS]
A theoretical study of the adsorption and dynamics of tetraphenylporphyrins on a Ag(111) substrate and the subsequent aggregation of the formed monolayers with fullerene molecules is reported. Classical molecular dynamics simulations were able to reveal the various phases of monolayer and bilayer formation and succeeded in identifying all the interactions responsible for self-assembling and surface binding. Possible supramolecular configurations extracted from the molecular dynamics trajectories were classified and characterized in detail and revealed to be in satisfactory agreement with experimental data.
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