Molecular dynamics study of mixed alkanethiols covering a gold surface at three different arrangements

• Tipo: Artigo em Revista Científica Internacional
• Data: 2014

Autores

Vasumathi, V (Autor) Outra; Cordeiro, MNDS (Autor) FCUP

Revista

Título: Chemical Physics Letters

Vol. 600

Páginas: 79-86

ISSN: 0009-2614

Editora: Elsevier

Indexação

ISI Web of Knowledge - 13 Citações

Scopus - 13 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: P-009-B2F

DOI: 10.1016/j.cplett.2014.03.064

Abstract (EN): Molecular dynamics simulations are used to study the structural properties of mixed self-assembled monolayers (SAMs) of 11-carbon alkanethiolate chains, comprising methyl-terminated and carboxylic acid-terminated tail groups, coating a planar gold surface and interfaced with water. Three different arrangements of the SAM-coated surfaces are compared, namely: random, ordered and Janus particles-type shells. Our simulation study reveals the different structural morphology of the SAM surfaces and shows how it influences their overall hydrophilicity, the hydrogen-bonding structure and the water molecules orientation.

Idioma: Inglês

Tipo (Avaliação Docente): Científica