Density functional theory studies of Nb-benzene and Nb-borazine sandwich clusters and molecular wires
We systematically explored the stabilities, bonding characteristics, electronic and magnetic properties of sandwich-structured Nbn(benzene)n + 1 and Nbn(borazine)n + 1 clusters (n = 1−4) and molecular wires (n = ∞) based on density functional theory. The calculated results show that the lowest energ...
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Published in | Journal of physics. B, Atomic, molecular, and optical physics Vol. 45; no. 2; pp. 025102 - 1-8 |
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Main Authors | , , , , , , |
Format | Journal Article |
Language | English |
Published |
Bristol
IOP Publishing
28.01.2012
Institute of Physics |
Subjects | |
Online Access | Get full text |
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Summary: | We systematically explored the stabilities, bonding characteristics, electronic and magnetic properties of sandwich-structured Nbn(benzene)n + 1 and Nbn(borazine)n + 1 clusters (n = 1−4) and molecular wires (n = ∞) based on density functional theory. The calculated results show that the lowest energy Nb2(benzene)3 and Nb3(benzene)4 clusters are antiferromagnets (AFMs), while Nb4(benzene)5 is a ferromagnet (FM). An AFM-to-FM transition occurs at n = 4 in the finite Nbn(benzene)n + 1 system. For Nbn(borazine)n + 1, all the clusters investigated here are ferromagnetically stable. Furthermore, the ground states of infinite [Nb(benzene)]∞ and [Nb(borazine)]∞ molecular wires exhibit different electronic structures. The former is a direct-gap ferromagnetic semiconductor, while the latter is a ferromagnetic half-metal. High stabilities and excellent electronic and magnetic properties of [Nb(benzene)]∞ and [Nb(borazine)]∞ may be exploited for applications in future electronics and spintronics. |
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Bibliography: | ObjectType-Article-2 SourceType-Scholarly Journals-1 ObjectType-Feature-1 content type line 23 |
ISSN: | 0953-4075 1361-6455 |
DOI: | 10.1088/0953-4075/45/2/025102 |