A comparative investigation of sp3-hybridized Pm3n-BN and sc-B12N12 based on density functional theory (DFT)

Sc-B24N24: A New Low-Density Allotrope of BN

“…The average bond length of sc-B 24 N 24 is 1.561 Å, which is equal to the bond length of Pm3n-BN. 17 The Wyckoff coordinates of B and N nonequivalent atoms of sc-B 24 N 24 are 24i (0.60, 0.75, 0.90) and 24i (0.89, 0.75, 0.61).…”

“…Boron and nitrogen, the left and right neighbors of carbon in the periodic table, form an interesting family of boron nitride (BN) compounds, which are similar to carbon materials but exhibit different mechanical, 1 thermal, 2 optical, 3−5 and catalytic properties. 6 Since B and N atoms can be hybridized into bond modes of sp 2 and sp 3 to form different crystal structures, 7−9 many three-dimensional boron nitrite allotropes with different sizes have been theoretically obtained or experimentally synthesized, such as cubic-BN (c-BN), 10 wurtzite BN (w-BN), 11 hexagonal BN (h-BN), 12,13 Z-BN, 14 d-BN, 15 Hp-BN, 16 Pm3n-BN, 17 and sc-B 12 N 12 . 17 In the experiment, it has been proved that most of BN allotropes are insulators, including layered h-BN, w-BN, c-BN, and boron nitride nanotubes (BNNTS).…”

“…6 Since B and N atoms can be hybridized into bond modes of sp 2 and sp 3 to form different crystal structures, 7−9 many three-dimensional boron nitrite allotropes with different sizes have been theoretically obtained or experimentally synthesized, such as cubic-BN (c-BN), 10 wurtzite BN (w-BN), 11 hexagonal BN (h-BN), 12,13 Z-BN, 14 d-BN, 15 Hp-BN, 16 Pm3n-BN, 17 and sc-B 12 N 12 . 17 In the experiment, it has been proved that most of BN allotropes are insulators, including layered h-BN, w-BN, c-BN, and boron nitride nanotubes (BNNTS). 18−22 Particularly, the BN compounds remain an insulator even at high pressures.…”

“…Boron and nitrogen, the left and right neighbors of carbon in the periodic table, form an interesting family of boron nitride (BN) compounds, which are similar to carbon materials but exhibit different mechanical, thermal, optical, − and catalytic properties . Since B and N atoms can be hybridized into bond modes of sp 2 and sp 3 to form different crystal structures, − many three-dimensional boron nitrite allotropes with different sizes have been theoretically obtained or experimentally synthesized, such as cubic-BN (c-BN), wurtzite BN (w-BN), hexagonal BN (h-BN), , Z-BN, d-BN, Hp-BN, Pm 3 n -BN, and sc-B 12 N 12 . In the experiment, it has been proved that most of BN allotropes are insulators, including layered h-BN, w-BN, c-BN, and boron nitride nanotubes (BNNTS). − Particularly, the BN compounds remain an insulator even at high pressures. , Besides, some three-dimensional BN composites exhibit metallicity, such as T-B x N x , tp24-BN, M-BN, and tP-BN. ,,, On the whole, compared with carbon-based materials, boron nitride (BN) compounds have received much attention due to their high-temperature stability, high melting point, high mechanical strength, high thermal conductivity, and useful optical properties, and are widely used as high-temperature ceramic materials, insulators and abrasive materials in hydrogen storage, sensors, nanomedicine, cutting and polishing tools, and other fields …”

“…The results show that boron nitride fullerene (BN) n is a class of stable clusters with magic number characteristics. , From 2002 to 2004, boron nitride clusters were synthesized experimentally by Oku et al, such as B 12 N 12 , B 24 N 24 , and B 36 N 36 . In 2020, Xiong et al obtained three-dimensional sp 3 hybrid Pm 3 n -B 12 N 12 and sc-B 12 N 12 crystals using B 12 N 12 as basic building blocks through the two assembly methods of B–N bond connection and four-membered ring connection . This suggests that the BN nanoclusters can be used as the basic building block for preparing three-dimensional boron nitride crystals by changing their hybrid state and dimension in the same way.…”