%0 Generic
%A Al Rahal Al Orabi, Rabih
%A Fontaine, Bruno
%A Gautier, Regis
%A Gougeon, Patrick
%A Gall, Philippe
%A Bouyrie, Yohan
%A Dauscher, Anne
%A Candolfi, Christophe
%A Lenoir, Bertrand
%D 2016
%T Cu Insertion Into the Mo12 Cluster Compound
Cs2Mo12Se14: Synthesis, Crystal and
Electronic Structures, and Physical Properties
%U https://acs.figshare.com/articles/dataset/Cu_Insertion_Into_the_Mo_sub_12_sub_Cluster_Compound_Cs_sub_2_sub_Mo_sub_12_sub_Se_sub_14_sub_Synthesis_Crystal_and_Electronic_Structures_and_Physical_Properties/3437966
%R 10.1021/acs.inorgchem.6b00781.s002
%2 https://ndownloader.figshare.com/files/5397002
%K 0.0 sample
%K Cs 2 Mo 12 Se 14
%K Cu atoms
%K theory calculations
%K Mo 12 Cluster
%K Cu insertion
%K Cu Insertion
%K cluster compounds Cs 2 Cu x Mo 12 Se 14
%K sign reversal
%K conductivity values
%K unit cell
%K ground state
%K transport properties measurements
%K superconducting state
%K Electronic Structures
%K Magnetization measurements
%X Mo-based cluster compounds are promising
materials for high-temperature thermoelectric applications due to
their intrinsic, extremely low thermal conductivity values. In this
study, polycrystalline cluster compounds Cs2CuxMo12Se14 were prepared for
a wide range of Cu contents (0 ≤ x ≤
2). All samples crystallize isostructurally in the trigonal space
group R3̅. The position of the Cu atoms in
the unit cell was determined by X-ray diffraction on a single-crystalline
specimen indicating that these atoms fill the empty space between
the Mo–Se clusters. Density functional theory calculations
predict a metallic ground state for all compositions, in good agreement
with the experimental findings. Magnetization measurements indicate
a rapid suppression of the superconducting state that develops in
the x = 0.0 sample upon Cu insertion. Transport properties
measurements, performed in a wide temperature range (2–630
K) on the two end-member compounds x = 0 and x = 2, revealed a multiband electrical conduction as shown
by sign reversal of the thermopower as a function of temperature.
%I ACS Publications