| 000 | 02582nlm1a2200361 4500 | ||
|---|---|---|---|
| 001 | 661032 | ||
| 005 | 20231030041731.0 | ||
| 035 | _a(RuTPU)RU\TPU\network\31255 | ||
| 035 | _aRU\TPU\network\30716 | ||
| 090 | _a661032 | ||
| 100 | _a20191119a2019 k y0engy50 ba | ||
| 101 | 0 | _aeng | |
| 135 | _adrcn ---uucaa | ||
| 181 | 0 | _ai | |
| 182 | 0 | _ab | |
| 200 | 1 |
_aCyclo[18]carbon: Insight into Electronic Structure, Aromaticity, and Surface Coupling _fG. V. Baryshnikov [et al.] |
|
| 203 |
_aText _celectronic |
||
| 300 | _aTitle screen | ||
| 330 | _aCyclo[18]carbon (C18) is studied computationally at the density functional theory (DFT) and ab initio levels to obtain insight into its electronic structure, aromaticity, and adsorption properties on a NaCl surface. DFT functionals with a small amount of Hartree–Fock exchange fail to determine the experimentally observed polyyne molecular structure, revealing a cumulene-type geometry. Exchange-correlation functionals with a large amount of Hartree–Fock exchange as well as ab initio CASSCF calculations yield the polyyne structure as the ground state and the cumulene structure as a transition state between the two inverted polyyne structures through a Kekule distortion. The polyyne and the cumulene structures are found to be doubly Huckel aromatic. The calculated adsorption energy of cyclo[18]carbon on the NaCl surface is small (37 meV/C) and almost the same for both structures, implying that the surface does not stabilize a particular geometry. | ||
| 333 | _aРежим доступа: по договору с организацией-держателем ресурса | ||
| 461 | _tJournal of Physical Chemistry Letters | ||
| 463 |
_tVol. 21, iss. 10 _v[P. 6701-6705] _d2019 |
||
| 610 | 1 | _aтруды учёных ТПУ | |
| 610 | 1 | _aэлектронный ресурс | |
| 701 | 1 |
_aBaryshnikov _bG. V. _gGleb Vladimirovich |
|
| 701 | 1 |
_aValiev _bR. R. _cchemist _cAssistant of Tomsk Polytechnic University _f1983- _gRashid Rinatovich _2stltpush _3(RuTPU)RU\TPU\pers\34114 |
|
| 701 | 1 |
_aKuklin _bA. V. _gArtem Valentinovich |
|
| 701 | 1 |
_aSundholm _bD. _gDage |
|
| 701 | 1 |
_aAgren _bH. _gHans |
|
| 712 | 0 | 2 |
_aНациональный исследовательский Томский политехнический университет _bИсследовательская школа химических и биомедицинских технологий _c(2017- ) _h8120 _2stltpush _3(RuTPU)RU\TPU\col\23537 |
| 801 | 2 |
_aRU _b63413507 _c20191119 _gRCR |
|
| 856 | 4 | _uhttps://doi.org/10.1021/acs.jpclett.9b02815 | |
| 942 | _cCF | ||