Journal
NATURE COMMUNICATIONS
Volume 5, Issue -, Pages -Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/ncomms5411
Keywords
-
Categories
Funding
- Spanish Government [MAT2011-25972]
- Ramon y Cajal
- Catalan DURSI [2009-SGR-1203]
- Grants-in-Aid for Scientific Research [12F02343, 13F03076] Funding Source: KAKEN
Ask authors/readers for more resources
The neutral radical 1,3,5-trithia-2,4,6-triazapentalenyl (TTTA) is a prototype of molecule-based bistable materials. TTTA crystals undergo a first-order phase transition between their low-temperature diamagnetic and high-temperature paramagnetic phases, with a large hysteresis loop that encompasses room temperature. Here, based on ab initio molecular dynamics simulations and new X-ray measurements, we uncover that the regular stacking motif of the high-temperature polymorph is the result of a fast intra-stack pair-exchange dynamics, whereby TTTA radicals continually exchange the adjacent TTTA neighbour (upper or lower) with which they form an eclipsed dimer. Such unique dynamics, observed in the paramagnetic phase within the whole hysteresis loop, is the origin of a significant vibrational entropic gain in the low-temperature to high-temperature transition and thereby it plays a key role in driving the phase transition. This finding provides a new key concept that needs to be explored for the rational design of novel molecule-based bistable magnetic materials.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available