Ab initio molecular orbital characterization of dimethyl group-III azides as sources for photolytic production of free radical beams
Ab initio molecular orbital characterization of dimethyl group-III azides as sources for photolytic production of free radical beams
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二甲基 III 叠氮化物作为自由基束光解产生源的从头算分子轨道表征
DOI：
10.1116/1.1460895
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发表时间：
2002
期刊：
影响因子：
--
通讯作者：
Seiji Kawakita
中科院分区：
文献类型：
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作者：
K. Hayashi;T. Kanayama;T. Shimizu;Y. Kawamura;Kenji Kameko;Seiji Kawakita
使用双自由基束，例如通过高能化合物束光解离（PDECB）方法产生的二烷基III族氮烯，预计将有利于化学计量III族氮化物的低温薄膜生长。通过基于后自洽场从头算分子轨道方法阐明二甲基叠氮化镓 [(CH3)2GaN3]、二甲基铝叠氮化物 [(CH3)2AlN3] 和二甲基硼叠氮化物 [(CH3)2BN3] 的热解和光解所涉及的基本过程，我们讨论了这些可能的源化合物用于生产二甲基镓氮烯束的适用性[(CH3)2GaN]、二甲基铝氮烯[(CH3)2AlN]和二甲基硼氮烯[(CH3)2BN]，采用 PDECB 法。理论结果表明(CH3)2GaN3是一种有前途的PDECB源材料，因为该分子具有单分子亚稳态染料的性质。
Use of a beam of biradicaloid such as dialkyl group-III nitrene produced by the method of photodissociation of energetic compound beams (PDECB) is expected to be advantageous to the low-temperature thin-film growth of stoichiometric group-III nitride. Through the clarification of fundamental processes involved in pyrolysis as well as photolysis of dimethylgallium azide [(CH3)2GaN3], dimethylaluminum azide [(CH3)2AlN3], and dimethylboron azide [(CH3)2BN3] based on post-self-consistent field ab initio molecular orbital methods, we discuss the suitability of these possible source compounds for the production of beams of dimethylgalliumnitrene [(CH3)2GaN], dimethylaluminumnitrene [(CH3)2AlN], and dimethylboronnitrene [(CH3)2BN] by the PDECB method. The theoretical results suggested that (CH3)2GaN3 is a promising PDECB source material in that this molecule possesses the nature of unimolecular metastable dye.