First-Principles Study of Structural, Electronic, and Magnetic Properties of One-Dimensional Transition Metals Incorporated Vinylnaphthalene Molecular Wires on Hydrogen-Terminated Silicon Surface
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- 作者：Xia Liu ; Yingzi Tan ; Zhongyun Ma ; Yong Pei
- 刊名：Journal of Physical Chemistry C
- 出版年：2016
- 出版时间：December 15, 2016
- 年：2016
- 卷：120
- 期：49
- 页码：27980-27988
- 全文大小：588K
- ISSN：1932-7455
文摘
Gas-phase one-dimensional organometallic sandwich nanowires (SWNs) made by transition metal atoms and π-conjugated hydrocarbon rings have been subjected to intensive experimental and theoretical studies. In this work, we theoretically predicted the structures and studied the electronic and magnetic properties of a new type of surface confined 3d transition metal (TM = Sc, Ti, V, Cr, and Mn) decorated vinylnaphthalene molecular wires anchored on the hydrogen-terminated Si(100)-(2 × 1) surface, denoted as Si-[Vinylnaphthalene-TM2]∞. On basis of the spin-polarized density functional theory (DFT) calculations, we find these surface confined SWNs possess novel electronic and magnetic properties in contrast with their gas-phase analogues. Because of one end of the naphthalene rings is fixed on the silicon surface through a vinyl group, the TM atoms cannot efficiently coordinate to the naphthalene rings. Even though, the Si-[vinylnaphthalene-TM2]∞ SWNs still show large binding energies for metal atoms. The electronic structure calculations demonstrate that the Si-[vinylnaphthalene-TM2]∞ SWNs can be ferromagnetism (TM = Cr and Mn), nonmagnetism (TM = Sc and V), or antiferromagnetism (TM = Ti). The half metallic property is found for the Mn-decorated SWNs.