论文标题
新RH.-B12N3的电子和磁性的第一原理研究
First principles investigations of electronic and magnetic properties of new rh.-B12N3
论文作者
论文摘要
考虑到菱形α-骨,RH-B12是托管间质的基质,尤其是triatomic线性的基质,如B12C3中,B12C3中含有B4C的b4c,本文提出了硝酸盐B12N3。 N3 triatomic线性对准标记为N2-N1-N2的N2类似于在叠氮基钠NAN3中发现的,其特征是非常短的D(N1-N2)= 1.16 A.在基于DFT的计算中,B12N3在基于DFT的计算中发现了比Pristine B12更具凝聚力的B12,而B12比N1-N2 N1-N2的NITROGEN分离较大。 N1-N2的伸长是从两个端子N2与形成3B-N2-N2-N1-N2-3B类似复合物的两个B12硼亚结构之一的键合中解释的。在中央N1上定位的无键电荷密度导致在半金属铁磁基态的1 Bohr Magneton的磁矩发作,该磁力呈磁电荷密度的投影以及状态DOS的位点和自旋电子密度所示。
Considering rhombohedral alpha-boron, rh-B12 as a matrix hosting interstitials particularly triatomic linear ones as in B12C3 better known as B4C, the subnitride B12N3 is proposed herein. The N3 triatomic linear alignment labeled N2-N1-N2 resembles that found in the ionic sodium azide NaN3 characterized by a very short d(N1-N2)= 1.16 A. Within DFT-based calculations B12N3 is found more cohesive than pristine B12 with larger inter-nitrogen separation of d(N1-N2)= 1.38 A}. The N1-N2 elongation is explained from the bonding of the two terminal N2 with one of the two B12 boron substructures forming 3B-N2-N1-N2-3B-like complex. A resulting non-bonding charge density localized on central N1 leads to the onset of a magnetic moment of 1 Bohr Magneton in a half-metal ferromagnetic ground state illustrated by projections of the magnetic charge density and the site and spin electronic density of states DOS.