Severity: Warning
Message: file_get_contents(https://...@pubfacts.com&api_key=b8daa3ad693db53b1410957c26c9a51b4908&a=1): Failed to open stream: HTTP request failed! HTTP/1.1 429 Too Many Requests
Filename: helpers/my_audit_helper.php
Line Number: 176
Backtrace:
File: /var/www/html/application/helpers/my_audit_helper.php
Line: 176
Function: file_get_contents
File: /var/www/html/application/helpers/my_audit_helper.php
Line: 250
Function: simplexml_load_file_from_url
File: /var/www/html/application/helpers/my_audit_helper.php
Line: 1034
Function: getPubMedXML
File: /var/www/html/application/helpers/my_audit_helper.php
Line: 3152
Function: GetPubMedArticleOutput_2016
File: /var/www/html/application/controllers/Detail.php
Line: 575
Function: pubMedSearch_Global
File: /var/www/html/application/controllers/Detail.php
Line: 489
Function: pubMedGetRelatedKeyword
File: /var/www/html/index.php
Line: 316
Function: require_once
B-C binary monolayers and fullerenes (borafullerenes) have received considerable attention in recent years. Inspired by the newly reported BC semiconducting boron carbide monolayer isovalent to graphene (Tian et al., Nanoscale, 2019, 11, 11099), we predict herein at density functional theory level a new class of borafullerenes (1-8) following the isolated BC hexagonal pyramid rule. The spherically aromatic borafullerenes C BC (1), C BC (2), C BC (3), and C BC (4) isovalent to C, C, C, and C, respectively, possess five isolated BC hexagonal pyramids evenly distributed on the waist around the C molecular axis, while S BC (5), C BC (6), S BC (7), and C BC (8) encompass ten isolated BC pyramids symmetrically distributed on the cage surface. Detailed orbital and bonding analyses indicate that these borafullerenes follow similar σ and π-bonding patterns with their fullerene analogues, with three delocalized 7c-2e π bonds forming a local π-aromatic system over each isolated BC hexagonal pyramid. The calculated formation energies of the (BC)C (n = 1-5) series isovalent to C appear to increase almost linearly with the number of isolated BC pyramids in the system. The IR, Raman, and UV-vis spectra of the prototypical BC (2) are theoretically simulated to facilitate its future spectral characterization.
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Source |
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http://dx.doi.org/10.1007/s00894-020-04425-1 | DOI Listing |
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