环状硼氮团簇的理论化学研究-物理化学专业论文.docxVIP

舅，州大摩_曩士掌位论文C2h或C2，结构的三个大环连接的结构易于形成离域7c键。(5)直线型的具有C胡 舅，州大摩_曩士掌位论文 C2h或C2，结构的三个大环连接的结构易于形成离域7c键。(5)直线型的具有C胡 对称性的(BNl。团簇具有单重态和三重态两种电子态。但是三重态的能量要相对 要低。(6)一般说来，每一系列中比较对称、规则的构型能量比较偏低且接近于 单环的分子能量。(7)如果出现一个柄状的B-N单元连在B原子上的构型的时 候，一般这个分子是没有虚频的；反之，当B．N单元连在N原子上时一般是有 虚频的。 分析了(BN)II(n20)团簇单环结构的平均键长、键角、结合能随n的变化规 律，平均键长随n逐渐减小，ZNBN随n的增大逐渐趋近于平角，LBNB随n的增 大逐渐趋近于正n边形内角。环状结构结合能随n的增大而增加，当n较小时，结 合能Eb迅速增加；当n6时，Eb仅有微小增加；当n8时，Eb随n的变化呈水平直 线关系，表明随着环状结构尺寸的增大，增力flBN单元对(BN)。物理与化学性质的 影响越来越小。 对(BN)。单环结构的芳香性分析表明，n为奇数环状具有芳香性，n为偶数的 环状团簇具有反芳香性。当n12时，MCS几乎为零，表明环状结构较大时芳香性 和反芳香特征消失。对HOMO--LUMO能隙△Eg计算表明，奇数的环状团簇能隙 比偶数的大，表明奇数的环状团簇比偶数的稳定。 对团簇的振动频率分析表明，当n6时，所有最低振动频率均与平面内的环 扭曲振动相对应，．1，值变化趋势与振动过程中键角的变化幅度相同，即振动过程 中键角变化幅度越小，最低振动频率的数值就越小，键角变化幅度越大，最低振 动频率的数值就越大。 关键词：(BN)n团簇B3n个成键分析杂化 郑州大掣■曩士掌位健·文Abstract 郑州大掣■曩士掌位健·文 Abstract Clusters have been widely investigated by material-chemist，theory—chemist and physical scientist,especially the Boron nitrides(BN)n clusters． As a new material，the boron nitride is similar to the graphite；it is also called white graphite．The most differences of the boron nitride are white，nonconductor,heat resistance in air and many other propeaies．It is like carbon，every crystal states have special properties． Since people have already studied on carbon clusters by means of theory and experiment,they found the interesting structure of fullerenes，nanotube and et a1． (BN)．clusters have the船／lle electrons as corresponding C2n molecules and they might be possible to create new material like fullerenes and carbon nanotubes．Additionally, a series ofboron nitride clusters and nanobubes have been detected by high-resolution electron microscope image．No matter however their structure will be changed,they remain have the excellent properties such as beat resistance in air,insulation,wide bandgap．So they may have a better prospect than fullerene carbon in electron—apparatus，semi-conductor,and high quality insulated lubricant et ai． In this paper,(BN)n(n_1以O)isomers were designed by using the molecular fig