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.
基金The National Natural Science Foundation of China(No.61205060)the Natural Science Foundation of Fujian Province of China(No.2011J01361)the Key Project of Science and Technology of Fujian Province of China(No.2013H0047)
