Влияние распределения валентной электронной плотности в плёнке Cr/Zr на характер связи водород-металл; Перспективы развития фундаментальных наук; Т. 1 : Физика

Влияние распределения валентной электронной плотности в плёнке Cr/Zr на характер связи водород-металл; Перспективы развития фундаментальных наук; Т. 1 : Физика

書目詳細資料
Parent link:	Перспективы развития фундаментальных наук=Prospects of Fundamental Sciences Development: сборник научных трудов XХII Международной конференции студентов, аспирантов и молодых ученых, г. Томск, 22-25 апреля 2025/ Национальный исследовательский Томский политехнический университет ; под ред. И. А. Курзиной [и др.].— .— Томск: Изд-во ТПУ Т. 1 : Физика.— 2025.— С. 65-67
主要作者:	Врублевский Д. Б.
其他作者:	Святкин Л. А. Леонид Александрович (научный руководитель)
總結:	Заглавие с экрана We performed an ab initio study of the interaction of hydrogen atoms with the Cr surface and the Cr/Zr interface. The valence electron density distribution was obtained by the pseudopotential method performed in ABINIT package. The presence of negatively charged Cr atomic layers on Cr surface and at Cr/Zr interface, as well as positively charged Zr atomic layers at Cr/Zr interface, was shown based on the results of Bader charge analysis; the presence of the electrical dipole moment is also noticed. It is found, that the hydrogen-metal bonds at Cr/Zr interface a have high degree of bond iconicity and the hydrogen-metal bonds on Cr surface have a high degree of bond covalency Текстовый файл
語言:	俄语
出版:	2025
主題:	труды учёных ТПУ электронный ресурс zirconium chromium hydrogen first-principal calculation Bader charge analysis
在線閱讀:	http://earchive.tpu.ru/handle/11683/132814
格式:	電子 Book Chapter
KOHA link:	https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=682368

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