Density functional study of ternary B -C-N com pounds by NMR sp ectroscop y and NBO analysis

Ternary BCN compounds ha ve recently attracted increased interest due to their attr active prope rties as supe r-hard materials [۱] an d as semiconductors with various band gap en ergies [۲]. T he preparati on of BCN materials with a wide range of comp ositions an d a corresponding range of properties offers m any opportunities for materials science rese arch [۳]. B –C–N materials have been investi gated both theoreticall y [۴–۶] and experimen tally [۷–۹], and variou s methods h ave been used to the synthesis of th e graphite-like B–C–N compounds, such as nitr iding of solid-phase at high temperatures [۱۰], chemical vapor deposition (CVD) [۱۱, ۱۲], s olvothermal method [۱۳], chemical process [۱۴], etc.In this theoretical work the stru cture of H۲۰B۴C۹N۴is s tudied by ab initio using the de nsity functi onal method . The results of calculations are compared between differ ent methods with NMR spectrosco py ofH۲۰B۴C۹N۴. Our re centtheoretical and experimental work reveals that the tern ary B-C-N system may have many kinds of str uctures,show ing differen t characteristics

کلیدواژه ها:

DFT ، N BO ، NMR spectra ، B-C -N materials