Structures and Stability of  Metal Amidoboranes  (MAB): Density Functional Calculations

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理论物理通讯 ›› 2010, Vol. 53 ›› Issue (06) : 1167-1171.

Structures and Stability of Metal Amidoboranes (MAB): Density Functional Calculations

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Structures and Stability of Metal Amidoboranes (MAB): Density Functional Calculations

LI Cai-Lin, WU Chao-Ling, CHEN Yun-Gui, ZHOU Jing-Jing, ZHENG Xin, PANG Li-Juan, and DENG Gang

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Abstract

Molecule geometry structures, frequencies, and energetic
stabilities of ammonia borane (AB, NH

_{3}

_{3})

and metal amidoboranes
(MAB, MNH

_{2}

_{3})

, formed by substituting H atom in AB with one of
main group metal atoms, have been investigated by density-functional theory
and optimized at the B3LYP levels with 6-311G++ (3df, 3pd) basic set. Their
structural parameters and infrared spectrum characteristic peaks have been
predicted, which should be the criterion of a successfully synthesized
material. Several parameters such as binding energies, vibrational
frequencies, and the energy gaps between the HOMO and the LUMO have been adopted to characterize and evaluate their structure stabilities. It is also
found that the binding energies and HOMO-LUMO energy gaps of the MAB
obviously change with the substitution of the atoms. MgAB has the lowest
binding energy and is easier to decompose than any other substitutional
structures under same conditions, while CaAB has the highest chemical
activity.

导出引用

LI Cai-Lin, WU Chao-Ling, CHEN Yun-Gui, ZHOU Jing-Jing, ZHENG Xin, PANG Li-Juan, and DENG Gang . Structures and Stability of Metal Amidoboranes (MAB): Density Functional Calculations[J]. 理论物理通讯, 2010, 53(06): 1167-1171

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