PMID- 24028335
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20140409
LR  - 20130927
IS  - 1520-5215 (Electronic)
IS  - 1089-5639 (Linking)
VI  - 117
IP  - 38
DP  - 2013 Sep 26
TI  - Density functional theory assessment of molecular structures and energies of 
      neutral and anionic Al(n) (n = 2-10) clusters.
PG  - 9293-303
LID - 10.1021/jp4074398 [doi]
AB  - We report the results of a benchmarking study on hybrid, hybrid-meta, 
      long-range-corrected, meta-generalized gradient approximation (meta-GGA), and GGA 
      density functional theory (DFT) methods for aluminum (Al) clusters. A range of 
      DFT functionals, such as B3LYP, B1B95, PBE0, mPW1PW91, M06, M06-2X, omegaB97X, 
      omegaB97XD, TPSSh, BLYP, PBE, mPWPW91, M06-L, and TPSS, have been used to optimize 
      the molecular structures and calculate the vibrational frequencies and four 
      energetic parameters for neutral and anionic Al(n) (n = 2-10) clusters. The 
      performances of these functionals are assessed systematically by calculating the 
      vertical ionization energy for neutral Al clusters and the vertical electron 
      detachment energy for anionic Al clusters, along with the cohesive energy and 
      dissociation energy. The results are compared with the available experimental and 
      high-level ab initio calculated results. The calculated results showed that the 
      PBE0 and mPW1PW91 functionals generally provide better results than the other 
      functionals studied. TPSS can be a good choice for the calculations of very large 
      Al clusters. On the other hand, the B3LYP, BLYP, and M06-L functionals are in 
      poor agreement with the available experimental and theoretical results. The 
      calculated results suggest that the hybrid DFT functionals like B3LYP do not 
      always provide better performance than GGA functionals.
FAU - Paranthaman, Selvarengan
AU  - Paranthaman S
AD  - Department of Chemistry and Chemical Institute for Functional Materials, Pusan 
      National University , Busan 609-735, Republic of Korea.
FAU - Hong, Kiryong
AU  - Hong K
FAU - Kim, Joonghan
AU  - Kim J
FAU - Kim, Dong Eon
AU  - Kim DE
FAU - Kim, Tae Kyu
AU  - Kim TK
LA  - eng
PT  - Journal Article
DEP - 20130913
PL  - United States
TA  - J Phys Chem A
JT  - The journal of physical chemistry. A
JID - 9890903
EDAT- 2013/09/14 06:00
MHDA- 2013/09/14 06:01
CRDT- 2013/09/14 06:00
PHST- 2013/09/14 06:00 [entrez]
PHST- 2013/09/14 06:00 [pubmed]
PHST- 2013/09/14 06:01 [medline]
AID - 10.1021/jp4074398 [doi]
PST - ppublish
SO  - J Phys Chem A. 2013 Sep 26;117(38):9293-303. doi: 10.1021/jp4074398. Epub 2013 
      Sep 13.