title: Simulation of metal-organic framework self-assembly.
abstract: Spontaneous growth of metal-organic frameworks (MOFs) composed of metal ions and 4,4'-bipyridine ligands was successfully demonstrated by molecular dynamics simulations, starting from a random initial placement of the metals and the ligands. The effect of the metal-ligand binding strength upon the MOF self-assembly was investigated. We found that the metal-ligand binding strength should be within a window around the optimum values for the regular MOF growth.
authors.affiliation: Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba 305-8568, Japan. makoto-yoneya@aist.go.jp.
authors.forename: Makoto
authors.initials: M
authors.lastname: Yoneya
authors.forename: Seiji
authors.initials: S
authors.lastname: Tsuzuki
authors.forename: Masaru
authors.initials: M
authors.lastname: Aoyagi