Structure and electronic properties of 4-8 and 4-6-12 layered varieties of boron nitride

机译：结构和电子性质为4-8和4-6-12族氮化硼的层状品种

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The structure of two new layered polymorphic varieties of boron nitride was calculated by the density functional theory method using the gradient approximation. The structure of layers BN-L_(4-8) and BN-L_(4-6-12) differs from the structure of the hexagonal layer of boron nitride in that their surface is formed not only from hexagons. As a result of the calculations, it was found that the sublimation energy of the new layers (17.36 and 17.14 eV (BN)~(-1) for the layers BN-L_(4-8) and BN-L_(4-6-12), respectively) is less than the sublimation energy of hexagonal boron nitride (18.14 eV (BN)~(-1)). The band gap of new boron nitride polymorphs is about 3.9 eV, which is less than the calculated width of the band gap in BN-L_6 - 4.69 eV.

机译：通过使用梯度近似的密度泛函理论方法计算两个新的分层多晶多样的氮化硼的结构。层BN-L_（4-8）和BN-L_（4-6-12）的结构不同于氮化硼的六边形层的结构，因为它们的表面不仅由六边形形成。由于计算的结果，发现该层的升华能量（17.36和17.14eV（BN）〜（-1），用于层BN-L_（4-8）和BN-L_（4-6 -12）分别小于六边形氮化硼的升华能量（18.14eV（BN）〜（-1））。新氮化硼多晶型物的带隙约为3.9eV，其小于BN-L_6 - 4.69eV中的带隙的计算宽度。

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《International School and Conference "Saint Petersburg OPEN"》|2020年|p1-594|共4页
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Dmitry S Ryashentsev; Evgeny A Belenkov;
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中图分类计量学;
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3. Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and Boron Nitride-Carbon Heterostructured Single-Wall Nanotubes by the Elongation Method [J] . Wei Chen, Guang tao Yu, Feng Long Gu The journal of physical chemistry, C. Nanomaterials and interfaces . 2009,第19期

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4. Structure and electronic properties of 4-8 and 4-6-12 layered varieties of boron nitride [C] . Dmitry S Ryashentsev, Evgeny A Belenkov International School and Conference "Saint Petersburg OPEN" . 2020

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5. Molecular Beam Epitaxy Growth of Hexagonal Boron Nitride/Graphene Heterostructures, Hexagonal Boron Nitride Layers and Cubic Boron Nitride Nanodots [D] . Khanaki, Alireza. 2017

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6. Stanene-hexagonal boron nitride heterobilayer: Structure and characterization of electronic property [O] . Asir Intisar Khan, Trisha Chakraborty, Niloy Acharjee, -1

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机译：由氟官能化的4-6-12石墨烯层的结构和电子性能

Structure and electronic properties of 4-8 and 4-6-12 layered varieties of boron nitride

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