Volatilities of Actinide and Lanthanide N,N-Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT Study
Volatilities of Actinide and Lanthanide N,N-Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT Study
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锕系元素和镧系元素 N,N-二甲氨基二硼酸盐化学气相沉积前驱体的挥发性：DFT 研究
DOI：
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发表时间：
2012
期刊：
影响因子：
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通讯作者：
L. Gagliardi
中科院分区：
文献类型：
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作者：
Bess Vlaisavljevich;P. Miró;Drew E Koballa;T. Todorova;Scott R. Daly;G. Girolami;C. Cramer;L. Gagliardi
N,N-二甲氨基二硼酸盐与镨、钐、铒和铀的络合物是用于沉积金属硼化物和氧化物薄膜的潜在化学气相沉积前体，已通过场电离质谱实验引导的密度泛函（DFT）进行了研究。计算表明，这些配合物的挥发性与 Mayer 键序分析确定的 M−H 键强度相关。使用 DFT 计算确定了场电离质谱实验中看到的气相单体、二聚体和三聚体的几何形状，并评估了这些低聚物的相对稳定性，以了解镧系氨基二硼酸盐在升华过程中如何解聚为其各自的挥发性形式。
N,N-Dimethylaminodiboranate complexes with praseodymium, samarium, erbium, and uranium, which are potential chemical vapor deposition precursors for the deposition of metal boride and oxide thin films, have been investigated by DFT guided by field-ionization mass spectros- copy experiments. The calculations indicate that the volatilities of these complexes are correlated with the M−H bond strengths as determined by Mayer bond order analysis. The geometries of the gas-phase monomeric, dimeric, and trimeric species seen in field-ionization mass spectroscopy experiments were identified using DFT calculations, and the relative stabilities of these oligomers were assessed to understand how the lanthanide aminodiboranates depolymerize to their respective volatile forms during sublimation.
具有面配位硼氢化物配体的高自旋和低自旋铁 (II) 配合物。
DOI：
10.1039/b509580h
发表时间：
2006
期刊：
Dalton transactions (Cambridge, England : 2003)
影响因子：
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作者：
Mehn,MarkP;Brown,StevenD;Paine,TapanK;Brennessel,WilliamW;Cramer,ChristopherJ;Peters,JonasC;QueJr,Lawrence
通讯作者：
QueJr,Lawrence