000074804 001__ 74804
000074804 005__ 20200117211558.0
000074804 0247_ $$2doi$$a10.1038/s41467-018-04547-4
000074804 0248_ $$2sideral$$a107029
000074804 037__ $$aART-2018-107029
000074804 041__ $$aeng
000074804 100__ $$aChen, W.P.
000074804 245__ $$aQuantum Monte Carlo simulations of a giant {Ni21Gd20} cage with a S = 91 spin ground state
000074804 260__ $$c2018
000074804 5060_ $$aAccess copy available to the general public$$fUnrestricted
000074804 5203_ $$aThe detailed analysis of magnetic interactions in a giant molecule is difficult both because the synthesis of such compounds is challenging and the number of energy levels increases exponentially with the magnitude and number of spins. Here, we isolated a {Ni21Gd20} nanocage with a large number of energy levels (˜5 × 1030) and used quantum Monte Carlo (QMC) simulations to perform a detailed analysis of magnetic interactions. Based on magnetization measurements above 2 K, the QMC simulations predicted very weak ferromagnetic interactions that would give a record S = 91 spin ground state. Low-temperature measurements confirm the spin ground state but suggest a more complex picture due to the single ion anisotropy; this has also been modeled using the QMC approach. The high spin and large number of low-lying states lead to a large low-field magnetic entropy (14.1 J kg-1 K-1 for ¿H = 1 T at 1.1 K) for this material.
000074804 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttp://creativecommons.org/licenses/by/3.0/es/
000074804 590__ $$a11.878$$b2018
000074804 591__ $$aMULTIDISCIPLINARY SCIENCES$$b5 / 69 = 0.072$$c2018$$dQ1$$eT1
000074804 592__ $$a5.992$$b2018
000074804 593__ $$aBiochemistry, Genetics and Molecular Biology (miscellaneous)$$c2018$$dQ1
000074804 593__ $$aPhysics and Astronomy (miscellaneous)$$c2018$$dQ1
000074804 593__ $$aChemistry (miscellaneous)$$c2018$$dQ1
000074804 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000074804 700__ $$aSingleton, J.
000074804 700__ $$aQin, L.
000074804 700__ $$0(orcid)0000-0001-7289-5649$$aCamón, A.$$uUniversidad de Zaragoza
000074804 700__ $$aEngelhardt, L.
000074804 700__ $$0(orcid)0000-0001-6284-0521$$aLuis, F.$$uUniversidad de Zaragoza
000074804 700__ $$aWinpenny, R.E.P.
000074804 700__ $$aZheng, Y.Z.
000074804 7102_ $$12003$$2395$$aUniversidad de Zaragoza$$bDpto. Física Materia Condensa.$$cÁrea Física Materia Condensada
000074804 773__ $$g9, 1 (2018), [6 pp]$$pNATURE COMMUNICATIONS$$tNature Communications$$x2041-1723
000074804 8564_ $$s1380196$$uhttps://zaguan.unizar.es/record/74804/files/texto_completo.pdf$$yVersión publicada
000074804 8564_ $$s61035$$uhttps://zaguan.unizar.es/record/74804/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000074804 909CO $$ooai:zaguan.unizar.es:74804$$particulos$$pdriver
000074804 951__ $$a2020-01-17-21:09:47
000074804 980__ $$aARTICLE