期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 8, 期 6, 页码 1902-1911出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct300002t
关键词
-
资金
- Wisconsin Alumni Research Foundation
Natural bond orbital (NBO) analysis is a powerful analysis technique capable of generating intuitive chemical representations of otherwise complex quantum mechanical electronic structure results, yielding a localized Lewis-like description of bonding and reactivity. We generalize this algorithm to periodic systems, thus expanding the scope of NBO analysis to bulk materials and/or periodic surface models. We employ a projection scheme to further expand the algorithm's applicability to ubiquitous plane-wave density functional theory (PW DFT) calculations. We also present a variety of example applications: examining bulk bonding and surface reconstruction and elucidating fundamental aspects of heterogeneous catalysis all derived from rigorous underlying PW DFT calculations.
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