One-dimensional (Mo3S3)n clusters: Building blocks of clusters materials and ideal nanowires for molecular electronics

The geometric and electronic structures of gas phase (Mo3S3)nS2 and (Mo3S3)n−1(MoS4)2 clusters with n = 2, 3, 4, … are studied experimentally using mass and photoelectron spectroscopy. The Mo3S3 units form one-dimensional chains with length ‘n’. There are two possible types of terminations at the ends: a single S atom or a MoS4 cluster. The experimental results are compared to calculations based on density-functional theory. Although clusters of this type have been known for decades as constituents of Chevrel phases, we here report their first gas phase synthesis for sizes up to n = 17. With increasing n, the gap vanishes extending such clusters to a conducting wire.