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Density functional calculation of transition metal adatom adsorption on graphene

✍ Scribed by Leibo Hu; Xianru Hu; Xuebin Wu; Chenlei Du; Yunchuan Dai; Jianbo Deng


Book ID
104081632
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
947 KB
Volume
405
Category
Article
ISSN
0921-4526

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The performance of effective core potentials adjusted at the Hartree-Fock level but applied in density functional calculations has been tested in a set of calculations using various basis sets and/or core potentials. Test molecules have been the first-row transition-metal carbonyls Cr(CO),, Fe(CO),,