Scalable Properties of Metal Clusters: A Comparative DFT Study of Ionic-Core Treatments | Sciact - CRIS-system of Boreskov Institute of Catalysis

Scalable Properties of Metal Clusters: A Comparative DFT Study of Ionic-Core Treatments Full article

Journal

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

Output data

Year: 2013, Volume: 578, Pages: 92-96 Pages count : 5 DOI: 10.1016/j.cplett.2013.05.063

Tags

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

Authors

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

Affiliations

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

Funding (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 OpenAlex ANCAN

Submitted:	Mar 19, 2013
Accepted:	May 28, 2013
Published online:	Jun 7, 2013
Published print:	Jul 18, 2013

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

≡ Web of science	10	Сбор данных от 20.02.2026
≡ Scopus	10	Сбор данных от 22.02.2026
≡ Elibrary	8	Сбор данных от 22.02.2026
≡ OpenAlex	10	Сбор данных от 22.02.2026