Ni9Te6(PEt3)8C60 Is a Superatomic Superalkali Superparamagnetic Cluster Assembled Material (S(3)-CAM)

Journal of the American Chemical Society
Vikas ChauhanShiv N Khanna

Abstract

First-principles theoretical studies enable an electronic and magnetic characterization of the recently synthesized Ni9Te6(PEt3)8C60 ionic material consisting of Ni9Te6(PEt3)8 superatoms and C60. The PEt3 ligands are shown to create an internal coulomb well that lifts the quantum states of the Ni9Te6 cluster, lowering its ionization potential to 3.39 eV thus creating a superalkali motif. The metallic core has a spin magnetic moment of 5.3 μB in agreement with experiment. The clusters are marked by low magnetic anisotropy energy (MAE) of 2.72 meV and a larger intra-exchange coupling exceeding 0.2 eV, indicating that the observed paramagnetic behavior around 10K is due to superparamagnetic relaxations. The magnetic motifs separated by C60 experience a weak superexchange that stabilizes a ferromagnetic ground state as observed around 2 K. The calculated MAE is sensitive to the charged state that could account for the observed change in magnetic transition temperature with size of the ligands or anion.

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Citations

Aug 6, 2016·The Journal of Physical Chemistry. a·Vikas ChauhanShiv N Khanna
Jan 14, 2017·Journal of the American Chemical Society·Vikas ChauhanShiv N Khanna
Feb 10, 2017·Accounts of Chemical Research·Arthur C Reber, Shiv N Khanna
Jan 16, 2017·The Journal of Chemical Physics·Arthur C ReberShiv N Khanna
May 24, 2018·Physical Chemistry Chemical Physics : PCCP·Jia-Huan HouYing Li
Aug 5, 2017·Chemistry : a European Journal·Anastasia VoevodinXavier Roy
Sep 5, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Xue-Feng ZhaoXiaotai Wang
Apr 27, 2019·Chemistry : a European Journal·Wei-Ming Sun, Di Wu
Jun 28, 2020·Journal of Computational Chemistry·Celina Sikorska, Nicola Gaston
Jul 12, 2019·Journal of Molecular Modeling·Rakesh ParidaSantanab Giri
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Pallabi SutradharJayasimha Atulasimha
Dec 7, 2017·Physical Chemistry Chemical Physics : PCCP·Vikas ChauhanShiv N Khanna
Nov 15, 2020·Physical Chemistry Chemical Physics : PCCP·Dan YuWei-Ming Sun
Jun 29, 2018·The Journal of Physical Chemistry. a·Vikas Chauhan, Shiv N Khanna
Apr 3, 2018·Accounts of Chemical Research·Andrew PinkardXavier Roy
Mar 30, 2017·The Journal of Physical Chemistry. a·William H BladesAndreas M Köster
Oct 6, 2017·ACS Central Science·Anouck M ChampsaurChristopher M Bejger
Sep 17, 2021·Nanoscale·Dinesh BistaShiv N Khanna

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