|
|
|
|
| LEADER |
01000caa a22002652c 4500 |
| 001 |
NLM339148950 |
| 003 |
DE-627 |
| 005 |
20250303053933.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231226s2023 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.26854
|2 doi
|
| 028 |
5 |
2 |
|a pubmed25n1130.xml
|
| 035 |
|
|
|a (DE-627)NLM339148950
|
| 035 |
|
|
|a (NLM)35385143
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Rublev, Pavel
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Overlapping electron density and the global delocalization of π-aromatic fragments as the reason of conductivity of the biphenylene network
|
| 264 |
|
1 |
|c 2023
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 30.12.2022
|
| 500 |
|
|
|a Date Revised 03.01.2023
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a © 2022 Wiley Periodicals LLC.
|
| 520 |
|
|
|a Recently fabricated 2D biphenylene network is an astonishing solid-state material, which possesses unique metal-like conductive properties. At the same time, two-dimensional boron nitride network (2D-BN)-an isoelectronic and structural analogue of biphenylene network, is an insulator with a wide direct bandgap. This study investigates the relationship between the electronic properties and chemical bonding patterns for these species. It is shown that the insulating 2D-BN network possesses a strong localization of electron density on the nitrogen atoms. In turn, for a carbon-containing sheet, we found a highly delocalized electron density and an appreciable overlap of pz orbitals of neighboring C6 rings, which might be a reason for the conductive properties of the material
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a 2D-materials
|
| 650 |
|
4 |
|a AdNDP
|
| 650 |
|
4 |
|a biphenylene network
|
| 650 |
|
4 |
|a bonding
|
| 650 |
|
4 |
|a conductivity
|
| 700 |
1 |
|
|a Tkachenko, Nikolay V
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Boldyrev, Alexander I
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 44(2023), 3 vom: 30. Jan., Seite 168-178
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
|
| 773 |
1 |
8 |
|g volume:44
|g year:2023
|g number:3
|g day:30
|g month:01
|g pages:168-178
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.26854
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 44
|j 2023
|e 3
|b 30
|c 01
|h 168-178
|