Single-Layer [Cu2Br(IN)2]n Coordination Polymer (CP): Electronic and Magnetic Properties, and Implication for Molecular Sensors
Single-Layer [Cu2Br(IN)2]n Coordination Polymer (CP): Electronic and Magnetic Properties, and Implication for Molecular Sensors
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DOI：
10.1021/jp211779w
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发表时间：
2012-02-16
影响因子：
3.7
通讯作者：
Chen, Zhongfang
中科院分区：
文献类型：
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作者：
Tang, Qing;Zhou, Zhen;Chen, Zhongfang
受最近在合成二维（2D）[Cu 2Br（IN）（2）]（n）（IN =异烟酸根合）单层配位聚合物（CP）（Chem.Commun. 2010，46，3262），我们系统地研究了这种周期性单层[Cu 2Br（IN）（2）]（n）CP的结构、电子和磁性，以及通过密度泛函理论计算作为分子传感器的可能应用。原始单层[Cu 2Br（IN）（2）]（n）CP是基态反铁磁的，带隙为0.47 eV。在各种气体分子（H-2、O-2、CO、CO2、NO、NO2、N-2和NH3）中，NO和NO2与金属中心具有较强的相互作用，并能有效地改变[Cu 2Br（IN）（2）]（n）CP的电子结构，表明设计二维CP分子传感器检测NO和NO2分子的可行性.
Inspired by the recent breakthrough in synthesizing the two-dimensional (2D) [Cu2Br(IN)(2)](n) (IN = isonicotinato) single-layer coordination polymer (CP) (Chem. Commun. 2010, 46, 3262), we systematically investigated the structural, electronic, and magnetic properties of this periodic monolayer [Cu2Br(IN)(2)](n) CP, as well as its possible application as molecular sensors by means of density functional theory computations. The pristine monolayer [Cu2Br(IN)(2)](n) CP is ground-state antiferromagnetic with a band gap of 0.47 eV. Among various gas molecules (H-2, O-2, CO, CO2, NO, NO2, N-2, and NH3), NO and NO2 have strong interactions with the metal centers and can effectively modify the electronic structure of this monolayer [Cu2Br(IN)(2)](n) CP, suggesting the feasibility of designing 2D CP-based molecular sensors to detect NO and NO2 molecules.