کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9594708 | 1507985 | 2005 | 18 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio studies of the cubic boron nitride (1Â 1Â 0) surface
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
Surface relaxation and reconstruction - آرامسازی و بازسازی سطحSurface energy - انرژی سطحیSurface structure, morphology, roughness, and topography - ساختار سطح، مورفولوژی، زبری و توپوگرافیLow index single crystal surfaces - سطوح منفرد کریستال پایینComputer simulations - شبیهسازی کامپیوتریDensity functional calculations - محاسبات عملکردی تراکمboron nitride - نیترید بورSurface electronic phenomena (work function, surface potential, surface states, etc.) - پدیده های الکترونیکی سطح (عملکرد کار، پتانسیل سطح، سطح سطح، و غیره)
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The surface structure, surface energy, and work function of the cubic boron nitride (1Â 1Â 0) surface were determined using density functional theory calculations. The surface energy calculated using the LDA (GGA) is 3.41 (2.81)Â J/m2 and the work function is 7.75 (8.9)Â eV. The surface energy values correspond well to published measured and calculated values of other binary compound ceramics, whereas the work function values are higher than that seen in other binary compound ceramics. The density of states of the surface was analyzed to determine the electron transitions involved in the work function. Geometry minimization of the stoichiometric BN (1Â 1Â 0) surface results in a simple reconstruction where pairs of adjacent boron and nitrogen atoms reduce their bond length by â¼0.12Â Ã
, compared to the perfect crystal. Relaxations occur as small oscillations in the (1Â 1Â 0) inter-planar spacings that decay to zero after five atomic layers. Oscillations are more pronounced for the boron atoms than the nitrogen atoms, and the final surface has the nitrogen atoms about 0.2Â Ã
higher than the boron atoms. These reconstructions and relaxations are similar to that found in other III-V zincblende materials. Adjacent boron and nitrogen atoms at the surface are more covalently bonded than in the bulk.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 574, Issues 2â3, 10 January 2005, Pages 269-286
Journal: Surface Science - Volume 574, Issues 2â3, 10 January 2005, Pages 269-286
نویسندگان
Newton Ooi, James B. Adams,