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Mg3N2團簇吸附H的密度泛函理論研究
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蘭州理工大學,蘭州理工大學

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中圖分類號:

O641.12 1 O643.12

基金項目:

甘肅省自然科學基金(批準號:1010RTZA042)和蘭州市科技項目(批準號:2011-1-10)資助的課題


Density Functional Theory Study On Mg3N2 clusters adsorbed H
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Affiliation:

Lanzhou University of Technology,Lanzhou University of Technology

Fund Project:

National Natural Science Foundation of China (51264007); National Science Fund for Young Scholars (51201043); The Guangxi Natural Science Fund Key Project of China (2010GXNSFD013008); Guangxi Science and Technology Development Scientific Research Projects (12118020-2-2-1); Guangxi Information Materials Key Laboratory Project (1210908-10-Z)

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    摘要:

    運用密度泛函理論(DFT)中的雜化密度泛函B3LYP方法在6-311G*基組水平上對Mg3N2Hm(m=1-4)和(Mg3N2)nHm(n=2-4, m=1-2)團簇的可能幾何結構進行優(yōu)化，預測了其最穩(wěn)定結構，并對最穩(wěn)定結構的電子結構，成鍵特性,電荷分布，振動特性及穩(wěn)定性等進行分析。 結果表明：當團簇吸附H原子少于N原子數(shù)目時，一般形成-NH基；隨著團簇吸附H原子數(shù)目的增加，當所有N原子吸H形成-NH基后，才有-NH基吸附H原子形成-NH2基；但并不是所有-NH基全部形成-NH2基的飽和結構， 此時部分H原子會吸附于Mg原子上形成MgH結構。 H原子易吸附于凸出的、包含孤對電子的N原子上；由于孤對電子間的排斥作用，H原子的吸附位置呈相互遠離趨勢。團簇中N-H之間是共價鍵作用，而Mg-H間是離子鍵作用，-NH和-NH2基在團簇中保持完整性，團簇可以很好地描述晶體的儲氫行為。

    Abstract:

    Possible geometrical structure, relative stabilities of Mg3N2Hm(m=1-4) and (Mg3N2)nHm(n=2-4,m=1-2) clusters are studied by using the density functional theory (B3LYP) with 6-311G* basis sets. For the most stable isomers of Mg3N2Hm(m=1-4) and (Mg3N2)nHm (n=2-4,m=1-2) clusters, the electronic structure,bonding characteristics, charge distribution, vibrational properties and relative stabilities are analyzed. When the number of the adsorbed H atoms less than that of N atoms, it mainly forms -NH group. And then some H atoms are adsorbed by the -NH groups and it forms -NH2 groups while some other H atoms are adsorbed by Mg forming MgH when all the N atoms bond as -NH. H atom is easialy adsorped on N atom which is projecting and contains the lone pair electrons. Due to the repulsion between the lone pair electrons, the adsorption positions of H atoms were away from each other. The N-H in cluster showed covalent interaction, where the Mg-H showed ionic bond interaction. The properties of-NH and -NH2 group are consistent with that of crystals, so the cluster can describe the behavior of the hydrogen storage in crystals.

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陳玉紅,李文強. Mg3N2團簇吸附H的密度泛函理論研究[J].稀有金屬材料與工程,2016,45(5):1182~1188.[chen yu-hong, Li wen-qiang. Density Functional Theory Study On Mg3N2 clusters adsorbed H[J]. Rare Metal Materials and Engineering,2016,45(5):1182~1188.]
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  • 收稿日期:2014-05-12
  • 最后修改日期:2014-10-23
  • 錄用日期:2014-11-20
  • 在線發(fā)布日期: 2016-06-02
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