Reactions between M_n (M = Nb, Mo and n = 1, 2, 3, and 4) and N_2. A Density Functional Study

Attila Berces; Steven A. Mitchell; Marek Z. Zgierski

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Reactions between M_n (M = Nb, Mo and n = 1, 2, 3, and 4) and N_2. A Density Functional Study

机译：M_n（M = Nb，Mo和n = 1、2、3和4）与N_2之间的反应。密度泛函研究

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Gradient-corrected density functional calculations were used to determine the most stable geometrical conformations and lowest electronic states of molybdenum and niobium atoms, dimers, trimers, and tetramers and their adducts with dinitrogen. The binding energies, geometries, and vibrational frequencies of the most stable conformations and electronic states are compared to experimental and theoretical results to the extent they are available. To interpret some of the peculiar features of related experimental data, we studied the ionization potential and electronic properties of MoN and NbN and the binding of more than one nitrogen molecule to metal trimers.

机译：使用梯度校正的密度泛函计算确定钼和铌原子，二聚体，三聚体和四聚体及其与二氮加合物的最稳定的几何构型和最低的电子态。在可能的范围内，将最稳定构象和电子态的结合能，几何形状和振动频率与实验和理论结果进行比较。为了解释相关实验数据的某些特殊特征，我们研究了MoN和NbN的电离势和电子性质以及一个以上的氮分子与金属三聚体的结合。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1998年第31期|共8页
作者
Attila Berces; Steven A. Mitchell; Marek Z. Zgierski;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Reactions between M_n (M = Nb, Mo and n = 1, 2, 3, and 4) and N_2. A Density Functional Study [J] . Attila Berces, Steven A. Mitchell, Marek Z. Zgierski The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第31期

机译：M_n（M = Nb，Mo和n = 1、2、3和4）与N_2之间的反应。密度泛函研究
2. Density Functional Study of M_n (M = Ta, Y; n =1-4) Clusters Adsorption on Defect-Free MgO(001) Surface [J] . Xuemin Wang, Weidong Wu, Yongjian Tang Journal of scientific conference proceedings . 2009,第2a3期

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Reactions between M_n (M = Nb, Mo and n = 1, 2, 3, and 4) and N_2. A Density Functional Study

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