【摘 要】
：
A new kind of novel carbon nanotube-electrides are theoretically designed by means of lithiation finite(6,0)metallic nanotubes,Li6-(6,0,l)ZCNTs(l =2,4,and 6
【机 构】
：
State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,J
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A new kind of novel carbon nanotube-electrides are theoretically designed by means of lithiation finite(6,0)metallic nanotubes,Li6-(6,0,l)ZCNTs(l =2,4,and 6)at the UB3LYP/6-31G* level,in which the highest occupied molecular orbital(HOMO)is a diffused excess electron orbital,showing that the partial electron on Li atoms is pushed by ZCNT forming a Li cation(+0.6 e)and an excess electron anion,that is,electride characteristic.For the nano-electride of Li6-(6,0,4)ZCNT,its first hyperpolarizability is 5.44×104 au at the ROMP2 level of theory.More interestingly,as reported previously,(6,0,4)ZCNT has an open-shell singlet ground state(singlet diradical),that is,one edge occupied by spin-down electrons,and the other occupied by spin-up electrons.For Li6-(6,0,4)ZCNT,one unmodified edge maintains original spin state(spin-up),while the other lithiation edge yields spin-conversion from spin-down to spin-up.(6,0,4)ZCNT displays metallic anti-ferromagnetic while Li6-(6,0,4)ZCNT exhibits metallic ferromagnetic.Lithiation may be a simple approach to realize low-spin to high-spin transition in carbon nanotubes,which have potential application in spintronics.The present investigation offers a clue of designing and synthesizing high-performance NLO and high-spin nano-materials for experiment.
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