Peyghan Ali Ahmadi, Bagheri Zargham
Acta Chim Slov. 2013;60(4):743-9.
Functionalization of a boron nitride nanotube (BNNT) with 1,2 diaminobenzene (DAB) and its derivatives containing functional groups of -CN, -NO2, -OH, and -NH2 has been investigated using density functional theory in terms of energetic, electronic and geometric properties. DAB prefers to be adsorbed on B atoms of the BNNT via its amine head with the adsorption energy of -16.4 kcal/mol. Calculated density of states show that the HOMO-LUMO energy gap of the BNNT is little changed by chemical modification in the most stable states. The work function of BNNT is significantly decreased upon the functionalization with DAB molecules containing electron-donating groups of -OH and -NH2 which will facilitate the field electron emission from the tube surface.
利用密度泛函理论，从能量、电子和几何性质方面研究了用1,2 - 二氨基苯（DAB）及其含 -CN、-NO2、-OH和 -NH2官能团的衍生物对氮化硼纳米管（BNNT）进行功能化修饰的情况。DAB倾向于通过其胺基头部吸附在BNNT的B原子上，吸附能为 -16.4 kcal/mol。计算得到的态密度表明，在最稳定状态下，化学修饰对BNNT的HOMO - LUMO能隙影响不大。在用含给电子基团 -OH和 -NH2的DAB分子进行功能化修饰后，BNNT的功函数显著降低，这将有利于从管表面进行场电子发射。
