메뉴 건너뛰기




Volumn 89, Issue 15, 2002, Pages 156103/1-156103/4

Polymers near metal surfaces: Selective adsorption and global conformations

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; APPROXIMATION THEORY; CHEMISORPTION; COMPUTER SIMULATION; CONFORMATIONS; MOLECULAR DYNAMICS; NICKEL; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; X RAY PHOTOELECTRON SPECTROSCOPY;

EID: 0037037945     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.89.156103     Document Type: Article
Times cited : (127)

References (21)
  • 11
    • 84988768803 scopus 로고    scopus 로고
    • note
    • Comparison of recent density functional theory work on Ni(111)/benzene with experiments [4-6], shows that for our current purposes it gives an adequate description of the strength of the adsorbate-substrate bond. The error in determining the adsorption energy is about 20%.
  • 17
    • 84988751392 scopus 로고    scopus 로고
    • note
    • The bare adsorption energy of phenol on Ni from our ab initio calculations is about 20kT at 570 K. We chose 5kT as the adsorption energy of the phenylene bead in the coarse-grained model because, at present, the internal orientation of the phenylene ring, and its orientation relative to th plane of the carbonate group, are not considered at the coarse-grained level. We noted in test runs that adsorption energies above 5kT had virtual no effect on the chain conformations.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.