Àííîòàöèÿ. Äèàãðàììà çàðÿäîâîé ñòàáèëüíîñòè îäíîýëåêòðîííîãî ïîëåâîãî òðàíçèñòîðà íà ìîëåêóëå áåíçîëà â êà÷åñòâå ïðîâîäÿùåãî êàíàëà â ðåaeèìå êóëîíîâñêîé áëîêàäû ðàñ-ñ÷èòàíà èç ïåðâûõ ïðèíöèïîâ. Ýíåðãèè èîíèçàöèè ìîëåêóëû âû÷èñëÿëèñü êâàíòîâîìåõà-íè÷åñêè ïî òåîðèè ôóíêöèîíàëà ïëîòíîñòè, âçàèìîäåéñòâèå ìîëåêóëû áåíçîëà ñ åå îêðó-aeåíèåì â ðåàëèñòè÷åñêîé ìîäåëè òðàíçèñòîðà ó÷èòûâàëîñü ñàìîñîãëàñîâàíî. Àíîòàö³ÿ. ijàãðàìà çàðÿäîâî¿ ñòàá³ëüíîñò³ îäíîåëåêòðîííîãî ïîëüîâîãî òðàíçèñòîðà íà ìîëåêóë³ áåíçîëó â ÿêîñò³ ïðîâ³äíîãî êàíàëó â ðåaeèì³ êóëîí³âñüêî¿ áëîêàäè ðîçðàõîâàíà ç ïåðøèõ ïðèíöèï³â. Åíåð㳿 çàðÿäaeàííÿ ìîëåêóëè îá÷èñëþâàëèñÿ ïî êâàíòîâîìåõàí³÷í³é òåî𳿠ôóíêö³îíàëà ù³ëüíîñò³, âçàºìîä³ÿ ìîëåêóëè ç ¿¿ äîâê³ëëÿì â ðåàë³ñòè÷í³é ìîäåë³ òðàí-çèñòîðà âðàõîâóâàëàñÿ ñàìîóçãîäaeåíî.Êëþ÷îâ³ ñëîâà: ìîëåêóëÿðíà åëåêòðîí³êà, ïîëüîâèé òðàíçèñòîð, êóëîí³âñüêà áëîêàäà, áåíçîë, SET, MS-SET, DFT QUANTUM-MECHANICAL CALCULATION OF SINGLE-ELECTRON FIELD TRANSISTOR ON BENZENE MOLECULE Yu. A. Kruglyak, N. E. KruglyakAbstract. The first-principle methods for calculating the charging molecular energies and charge stability diagram of the benzene molecule single-electron transistor under the Coulomb blockade regime were applied using the density-functional theory for modeling molecular properties and continuum model to describe SET environment as well as a self-consistent approach to treat the interaction between the molecule and the SET environment.
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