采用密度泛函理论(DFT)中的B3LYP方法,在LANL2DZ基组水平上优化W m B n(m+n≤7)团簇的几何结构,得到它们的基态构型,并对基态构型的平均结合能、二阶能量差分、能隙及WIB键级进行计算.结果表明:WB n团簇的基态构型均是平面结构;当m≥2且...采用密度泛函理论(DFT)中的B3LYP方法,在LANL2DZ基组水平上优化W m B n(m+n≤7)团簇的几何结构,得到它们的基态构型,并对基态构型的平均结合能、二阶能量差分、能隙及WIB键级进行计算.结果表明:WB n团簇的基态构型均是平面结构;当m≥2且m+n≥4时,除W3B团簇外,其余团簇的基态结构均为立体结构;团簇的热力学稳定性随W原子个数的增加越来越好,W-W键的强度明显高于W-B和B-B键,W原子对团簇的稳定性起主导作用;W2B2和W3B团簇最稳定.展开更多
Cubic boron nitride （c-BN） films are prepared by the radio frequency magnetron sputtering technique. The stresses and crystallinities of the films are estimated by the Fourier transform infrared spectroscopy of c-BN...Cubic boron nitride （c-BN） films are prepared by the radio frequency magnetron sputtering technique. The stresses and crystallinities of the films are estimated by the Fourier transform infrared spectroscopy of c-BN samples, including the peak shifts and varieties of full widths at half maximum. The effects of the B-C-N interlayer and the two-stage deposition method on the c-BN films are investigated. Then the thick and stable c-BN films are prepared by a combination of the two methods. The properties of the interlayer and film are also characterized.展开更多
文摘采用密度泛函理论(DFT)中的B3LYP方法,在LANL2DZ基组水平上优化W m B n(m+n≤7)团簇的几何结构,得到它们的基态构型,并对基态构型的平均结合能、二阶能量差分、能隙及WIB键级进行计算.结果表明:WB n团簇的基态构型均是平面结构;当m≥2且m+n≥4时,除W3B团簇外,其余团簇的基态结构均为立体结构;团簇的热力学稳定性随W原子个数的增加越来越好,W-W键的强度明显高于W-B和B-B键,W原子对团簇的稳定性起主导作用;W2B2和W3B团簇最稳定.
文摘Cubic boron nitride （c-BN） films are prepared by the radio frequency magnetron sputtering technique. The stresses and crystallinities of the films are estimated by the Fourier transform infrared spectroscopy of c-BN samples, including the peak shifts and varieties of full widths at half maximum. The effects of the B-C-N interlayer and the two-stage deposition method on the c-BN films are investigated. Then the thick and stable c-BN films are prepared by a combination of the two methods. The properties of the interlayer and film are also characterized.
