Electronic Structure and Spin Polarization of Metal (Mn, Fe, Cu) Phthalocyanines on an Fe(100) Surface by First-Principles Calculations
Electronic Structure and Spin Polarization of Metal (Mn, Fe, Cu) Phthalocyanines on an Fe(100) Surface by First-Principles Calculations
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通过第一性原理计算 Fe(100) 表面金属 (Mn, Fe, Cu) 酞菁的电子结构和自旋极化
DOI：
10.1021/jp304361n
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发表时间：
2012-08
影响因子：
3.7
通讯作者：
Yamauchi, Y.
中科院分区：
文献类型：
--
作者：
Sun, X.;Wang, B.;Yamauchi, Y.
采用第一性原理计算方法研究了金属酞菁分子（MPc，M = Mn，Fe，Cu）在Fe（100）面上的电子和磁性.三种MPc分子的中心原子均位于顶位，M-N1键的取向均沿沿着π 110 π方向。在这些分子中，在吸附时观察到类似的分子畸变。自旋分辨电子结构表明，MnPc和FePc中中心Mn和Fe原子的自旋极化态由于与衬底中Fe原子的相互作用相对较强而发生显著变化，而CuPc中中心Cu原子的自旋极化态变化不大.铁磁性Fe衬底可以诱导Pc大环的轻微自旋极化。负自旋极化得到周围的费米能级的所有三个吸附的MPc分子。根据微分电荷密度分析了吸附诱导的电荷转移。SP…
First-principles calculations have been performed to study the electronic and magnetic properties of metal phthalocyanine molecules (MPc, M = Mn, Fe, Cu) on an Fe(100) surface. All of the three MPc molecules prefer their central atom on the top site and orientation with the M–N1 bond along the ⟨110⟩ direction. Similar molecular distortions are observed among these molecules upon adsorption. The spin-resolved electronic structures reveal that the spin-polarized states of the central Mn and Fe atoms in MnPc and FePc are significantly changed due to their relatively strong interactions with the Fe atoms in the substrate, whereas the spin-polarized states of the central Cu atom in CuPc is only slightly varied. The ferromagnetic Fe substrate may induce a slight spin polarization of the Pc macrocycle. Negative spin polarization is obtained at around the Fermi level for all three of the adsorbed MPc molecules. Adsorption-induced charge transfers are analyzed according to the differential charge densities. The sp...
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通过第一性原理计算 Fe(100) 表面上镍酞菁分子的自旋分裂
影响因子：
3.7
作者：
Sun, X.;Wang, B.;Yamauchi, Y.
通讯作者：
Yamauchi, Y.
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
影响因子：
3.7
作者：
J. Naughton;A. Pratt;C. Woffinden;C. Eames;C. Eames;S. Tear;S. Thompson;A. Lee;K. Wilson
通讯作者：
J. Naughton;A. Pratt;C. Woffinden;C. Eames;C. Eames;S. Tear;S. Thompson;A. Lee;K. Wilson
影响因子：
8.6
作者：
Shiwei Wu;G. Nazin;Xi Chen;X. Qiu;W. Ho
通讯作者：
Shiwei Wu;G. Nazin;Xi Chen;X. Qiu;W. Ho
影响因子：
56.9
作者：
Zhao, AD;Li, QX;Zhu, QS
通讯作者：
Zhu, QS