Scalable Properties of Metal Clusters: A Comparative DFT Study of Ionic-Core Treatments | Sciact - CRIS-система Института катализа

Scalable Properties of Metal Clusters: A Comparative DFT Study of Ionic-Core Treatments Научная публикация

Журнал

Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448

Вых. Данные

Год: 2013, Том: 578, Страницы: 92-96 Страниц : 5 DOI: 10.1016/j.cplett.2013.05.063

Ключевые слова

RELATIVISTIC EFFECTIVE POTENTIALS; INITIO MOLECULAR-DYNAMICS; SPIN-ORBIT OPERATORS; SIZE-DEPENDENCE; BASIS-SETS; LCGTO-LDF; GOLD; ENERGY; PALLADIUM; NANOPARTICLES

Авторы

Marchal Remi ¹ , Yudanov Ilya V. ^2,3 , Matveev Alexei V. ³ , Rösch Notker ^3,4

Организации

1	Department Chemie & Wacker-Institut für Siliziumchemie, Technische Universität München, 85747 Garching, Germany
2	Boreskov Institute of Catalysis, Russian Academy of Sciences, 630090 Novosibirsk, Russian Federation
3	Department Chemie & Catalysis Research Center, Technische Universität München, 85747 Garching, Germany
4	Institute of High Performance Computing, Agency for Science, Technology and Research, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, Singapore

Информация о финансировании (1)

Technical University of Munich

To assess various ionic-core approximations we carried out density functional calculations on a series of octahedral palladium and gold model clusters Mn with n = 13–147. We compared results for average bond lengths, cohesive energies, vertical ionization potentials, and electron affinities to the corresponding all-electron scalar relativistic results. We used extrapolated bulk values to compare with experiments. The results of the projector-augmented wave method agree best with the all-electron results. When modeling palladium–gold nanoalloy particles, one should keep in mind that current ECP or PAW modeling of palladium moieties appears to be more accurate than modeling of gold species.

Marchal R. , Yudanov I.V. , Matveev A.V. , Rösch N.
Scalable Properties of Metal Clusters: A Comparative DFT Study of Ionic-Core Treatments
Chemical Physics Letters. 2013. V.578. P.92-96. DOI: 10.1016/j.cplett.2013.05.063 WOS Scopus РИНЦ CAPlusCA OpenAlex

Поступила в редакцию:	19 мар. 2013 г.
Принята к публикации:	28 мая 2013 г.
Опубликована online:	7 июн. 2013 г.
Опубликована в печати:	18 июл. 2013 г.

Web of science:	WOS:000321560000016
Scopus:	2-s2.0-84879937779
РИНЦ:	20440278
Chemical Abstracts:	2013:1034212
Chemical Abstracts (print):	159:250295
OpenAlex:	W1970364636

БД	Цитирований
Web of science	8
Scopus	8
РИНЦ	8
OpenAlex	8